3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide
Thuốc Gốc
Small Molecule
CTHH: C32H41N3O4
PTK: 531.6856
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H41N3O4
Phân tử khối
531.6856
Monoisotopic mass
531.309706815
InChI
InChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
InChI Key
InChIKey=APJAEXGNDLFGPD-AWCRTANDSA-N
IUPAC Name
N-[(2S,3S,5S)-5-[(4-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Traditional IUPAC Name
N-[(2S,3S,5S)-5-[(4-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILES
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=C(N)C=C1
Độ hòa tan
3.77e-04 g/l
logP
4.96
logS
-6.2
pKa (strongest acidic)
13.56
pKa (Strongest Basic)
3.3
PSA
113.68 Å2
Refractivity
156.13 m3·mol-1
Polarizability
59.75 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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