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

• ChemBase编号: 524684
• 分子式: C27H27F2NO5S
• 平均质量: 515.5687864
• 单一同位素质量: 515.15780041
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27F2NO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-24(28)25(29)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: POCPCSSMCUVNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,4-difluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3,4-difluorophenyl)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): 4.7290597
• LogD (pH = 7.4): 4.7290597
• Log P: 4.7290597
• 摩尔折射率: 132.7832 cm^3
• 极化性: 52.55677 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: 5.3
• LOG S: -4.73
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5