4-(3-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 454687
• 分子式: C22H21ClN2O5S
• 平均质量: 460.93054
• 单一同位素质量: 460.08597046
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1)Cl)c1cccc(n1)OC
• InChI: InChI=1S/C22H21ClN2O5S/c1-28-20-12-15(19-7-4-8-21(24-19)29-2)11-16-14-25(9-10-30-22(16)20)31(26,27)18-6-3-5-17(23)13-18/h3-8,11-13H,9-10,14H2,1-2H3
• InChIKey: OOZRYMIKPVRVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chlorophenyl)sulfonyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.120165
• LogD (pH = 7.4): 4.120465
• Log P: 4.1204686
• 摩尔折射率: 117.7681 cm^3
• 极化性: 47.63432 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.78
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2