7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 334791
• 分子式: C20H22ClF3N2O2
• 平均质量: 414.8490896
• 单一同位素质量: 414.13219029
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H22ClF3N2O2/c1-12(2)10-26-4-5-28-19-14(11-26)6-13(7-17(19)27-3)18-16(21)8-15(9-25-18)20(22,23)24/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: SJZUKWBDIXQDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-isobutyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4139926
• LogD (pH = 7.4): 4.1858172
• Log P: 4.9693747
• 摩尔折射率: 102.6881 cm^3
• 极化性: 40.145126 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.69
• LOG S: -5.12
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2