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

• ChemBase编号: 580590
• 分子式: C27H30ClF3N2O4
• 平均质量: 538.9863096
• 单一同位素质量: 538.18461979
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C27H30ClF3N2O4/c28-22-13-20(27(29,30)31)14-32-24(22)18-11-19-15-33(26(34)17-5-2-1-3-6-17)8-10-36-25(19)23(12-18)37-16-21-7-4-9-35-21/h11-14,17,21H,1-10,15-16H2
• InChIKey: NUQOOQCUHYYEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclohexanecarbonyl-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-cyclohexanecarbonyl-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyclohexylcarbonyl)-9-(tetrahydro-2-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): 5.483949
• LogD (pH = 7.4): 5.4840555
• Log P: 5.484057
• 摩尔折射率: 132.672 cm^3
• 极化性: 52.01263 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -7.08
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5