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

• ChemBase编号: 552885
• 分子式: C27H28ClNO5S
• 平均质量: 514.03292
• 单一同位素质量: 513.13767168
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H28ClNO5S/c1-19-6-2-3-7-23(19)21-14-22-16-29(35(30,31)26-9-5-4-8-24(26)28)11-13-33-27(22)25(15-21)34-18-20-10-12-32-17-20/h2-9,14-15,20H,10-13,16-18H2,1H3
• InChIKey: NILZMPKRJYVZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-chlorophenyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 5.047701
• LogD (pH = 7.4): 5.047701
• Log P: 5.047701
• 摩尔折射率: 137.1552 cm^3
• 极化性: 55.10762 Å^3
• 极化表面积: 65.07 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: 6
• 质子供体: 0
• Log P: 5.5
• LOG S: -5.72
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5