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

• ChemBase编号: 560942
• 分子式: C27H28FNO5S
• 平均质量: 497.5783232
• 单一同位素质量: 497.16722222
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C)C
• InChI: InChI=1S/C27H28FNO5S/c1-18-5-3-4-6-24(18)20-13-21-16-29(35(30,31)26-15-22(28)8-7-19(26)2)10-12-33-27(21)25(14-20)34-23-9-11-32-17-23/h3-8,13-15,23H,9-12,16-17H2,1-2H3
• InChIKey: MGNMYBHOUDEANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylbenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(5-fluoro-2-methylbenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-fluoro-2-methylphenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9822307
• LogD (pH = 7.4): 4.9822307
• Log P: 4.9822307
• 摩尔折射率: 132.6244 cm^3
• 极化性: 52.794895 Å^3
• 极化表面积: 65.07 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: 6
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.63
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4