4-(3-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 464843
• 分子式: C26H26ClNO5S
• 平均质量: 500.00634
• 单一同位素质量: 499.12202162
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C26H26ClNO5S/c1-18-5-2-3-8-24(18)19-13-20-16-28(34(29,30)23-7-4-6-21(27)15-23)10-12-32-26(20)25(14-19)33-22-9-11-31-17-22/h2-8,13-15,22H,9-12,16-17H2,1H3
• InChIKey: PAYQFHGKVPMUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chlorophenyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.930152
• LogD (pH = 7.4): 4.930152
• Log P: 4.930152
• 摩尔折射率: 132.1716 cm^3
• 极化性: 53.240875 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.72
• LOG S: -4.24
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4