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

• ChemBase编号: 579096
• 分子式: C23H23ClN2O5S
• 平均质量: 474.95712
• 单一同位素质量: 474.10162053
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cccc(c1C)Cl)c1cccc(n1)OC
• InChI: InChI=1S/C23H23ClN2O5S/c1-15-18(24)6-4-8-21(15)32(27,28)26-10-11-31-23-17(14-26)12-16(13-20(23)29-2)19-7-5-9-22(25-19)30-3/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: BBIOHNVCULMHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-2-methylbenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chloro-2-methylbenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chloro-2-methylphenyl)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): 4.6335864
• LogD (pH = 7.4): 4.6338863
• Log P: 4.63389
• 摩尔折射率: 122.8093 cm^3
• 极化性: 49.39671 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: 5.47
• LOG S: -4.88
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2