4-(3,4-difluorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 472410
• 分子式: C22H20F2N2O5S
• 平均质量: 462.4664064
• 单一同位素质量: 462.10609919
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H20F2N2O5S/c1-29-20-11-14(19-4-3-5-21(25-19)30-2)10-15-13-26(8-9-31-22(15)20)32(27,28)16-6-7-17(23)18(24)12-16/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: WRXAVRLBUPPWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,4-difluorobenzenesulfonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3,4-difluorophenyl)sulfonyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 3.8015244
• LogD (pH = 7.4): 3.8018239
• Log P: 3.8018277
• 摩尔折射率: 113.3961 cm^3
• 极化性: 45.14833 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.7
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 2