3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile
Thuốc Gốc
Small Molecule
CTHH: C32H30N4O6S
PTK: 598.669
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H30N4O6S
Phân tử khối
598.669
Monoisotopic mass
598.188605402
InChI
InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1
InChI Key
InChIKey=UYUWNNRWESUYOB-FIRIVFDPSA-N
IUPAC Name
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-sulfonyl]benzonitrile
Traditional IUPAC Name
3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-sulfonyl]benzonitrile
SMILES
O[C@@H]1CN(N(CC2=CC=C(O)C=C2)C(=O)N(CC2=CC=C(O)C=C2)[C@@H]1CC1=CC=CC=C1)S(=O)(=O)C1=CC=CC(=C1)C#N
Độ hòa tan
1.41e-02 g/l
logP
4.52
logS
-4.6
pKa (strongest acidic)
9.19
pKa (Strongest Basic)
-3.2
PSA
145.41 Å2
Refractivity
161.29 m3·mol-1
Polarizability
61.2 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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