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

• ChemBase编号: 488663
• 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)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccccc1c1cc(OC2COCC2)c2c(c1)CN(CCO2)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H26ClNO5S/c1-18-6-2-3-7-22(18)19-14-20-16-28(34(29,30)25-9-5-4-8-23(25)27)11-13-32-26(20)24(15-19)33-21-10-12-31-17-21/h2-9,14-15,21H,10-13,16-17H2,1H3
• InChIKey: CAGYMYPIHANERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-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: 53.267136 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: 5.42
• LOG S: -6.25
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4