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

• ChemBase编号: 328892
• 分子式: C24H24ClF3N2O4
• 平均质量: 496.9065696
• 单一同位素质量: 496.1376696
• SMILES: N1(C(=O)C2CC2)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)C1CC1
• InChI: InChI=1S/C24H24ClF3N2O4/c25-19-10-17(24(26,27)28)11-29-21(19)15-8-16-12-30(23(31)14-3-4-14)5-7-33-22(16)20(9-15)34-13-18-2-1-6-32-18/h8-11,14,18H,1-7,12-13H2
• InChIKey: SLDCUCOCIJNRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopropanecarbonyl-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-cyclopropanecarbonyl-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyclopropylcarbonyl)-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): 4.1502438
• LogD (pH = 7.4): 4.1503496
• Log P: 4.150351
• 摩尔折射率: 118.869 cm^3
• 极化性: 46.539825 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -6.06
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5