N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C25H32N4O3
PTK: 436.5466
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
436.5466
Monoisotopic mass
436.24744091
InChI
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChI Key
InChIKey=VFNWTXUFNNOQHD-QFIPXVFZSA-N
IUPAC Name
(2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
Traditional IUPAC Name
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
SMILES
[H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1
Độ hòa tan
3.34e-02 g/l
logP
4.18
logS
-4.1
pKa (strongest acidic)
8.8
pKa (Strongest Basic)
5.46
PSA
88.42 Å2
Refractivity
126.11 m3·mol-1
Polarizability
50.03 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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