4-(2-chlorobenzenesulfonyl)-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 693284
• 分子式: C27H30ClN3O4S
• 平均质量: 528.0628
• 单一同位素质量: 527.16455514
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cnccc2)OCCC2N(CCC2)C)OCC1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCCC1CCOc1cc(cc2c1OCCN(C2)S(=O)(=O)c1ccccc1Cl)c1cccnc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-30-12-5-7-23(30)10-14-34-25-17-21(20-6-4-11-29-18-20)16-22-19-31(13-15-35-27(22)25)36(32,33)26-9-3-2-8-24(26)28/h2-4,6,8-9,11,16-18,23H,5,7,10,12-15,19H2,1H3
• InChIKey: JCVIZEZRXZPCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorobenzenesulfonyl)-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-chlorobenzenesulfonyl)-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-chlorophenyl)sulfonyl]-9-[2-(1-methyl-2-pyrrolidinyl)ethoxy]-7-(3-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): 0.47366238
• LogD (pH = 7.4): 1.9858483
• Log P: 3.8420007
• 摩尔折射率: 141.4591 cm^3
• 极化性: 56.96574 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.13
• LOG S: -4.34
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6