7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 497502
• 分子式: C27H26ClF3N2O6S
• 平均质量: 599.0183496
• 单一同位素质量: 598.1152199
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H26ClF3N2O6S/c1-36-20-4-6-22(7-5-20)40(34,35)33-8-10-38-26-18(15-33)11-17(12-24(26)39-16-21-3-2-9-37-21)25-23(28)13-19(14-32-25)27(29,30)31/h4-7,11-14,21H,2-3,8-10,15-16H2,1H3
• InChIKey: MFXDHXUVQIAAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-methoxybenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(4-methoxyphenyl)sulfonyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.8223414
• LogD (pH = 7.4): 4.8224473
• Log P: 4.8224487
• 摩尔折射率: 141.683 cm^3
• 极化性: 56.109444 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.89
• LOG S: -5.71
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 5