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

• ChemBase编号: 372250
• 分子式: C27H28ClNO6S
• 平均质量: 530.03232
• 单一同位素质量: 529.1325863
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C)Cl
• InChI: InChI=1S/C27H28ClNO6S/c1-18-5-3-4-6-23(18)19-13-20-16-29(36(30,31)26-15-21(28)7-8-24(26)32-2)10-12-34-27(20)25(14-19)35-22-9-11-33-17-22/h3-8,13-15,22H,9-12,16-17H2,1-2H3
• InChIKey: GTZLJXXQCRJUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-chloro-2-methoxybenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-chloro-2-methoxyphenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.772481
• LogD (pH = 7.4): 4.772481
• Log P: 4.772481
• 摩尔折射率: 138.6348 cm^3
• 极化性: 55.764763 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.38
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4