1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
Thuốc Gốc
Small Molecule
CTHH: C25H22N2O3
PTK: 398.4538
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
398.4538
Monoisotopic mass
398.16304258
InChI
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
InChI Key
InChIKey=ADXYEWMDAGIULV-UHFFFAOYSA-N
IUPAC Name
4-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol
Traditional IUPAC Name
4-({9-[(4-hydroxyphenyl)methyl]-1H,3H,4H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol
SMILES
OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1
Độ hòa tan
9.82e-03 g/l
logP
4.4
logS
-4.6
pKa (strongest acidic)
8.45
pKa (Strongest Basic)
-0.61
PSA
65.7 Å2
Refractivity
117.29 m3·mol-1
Polarizability
43.58 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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