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

• ChemBase编号: 817815
• 分子式: C27H27ClFNO5S
• 平均质量: 532.0233832
• 单一同位素质量: 531.12824987
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C27H27ClFNO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-25(29)24(28)14-22)9-11-34-27(21)26(13-20)35-17-19-8-10-33-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3
• InChIKey: BTLSEDGFMPETRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chloro-4-fluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chloro-4-fluorophenyl)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): 5.1904025
• LogD (pH = 7.4): 5.1904025
• Log P: 5.1904025
• 摩尔折射率: 137.3716 cm^3
• 极化性: 54.78762 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: 5.94
• LOG S: -5.09
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5