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

• ChemBase编号: 348143
• 分子式: C21H22ClF3N2O2
• 平均质量: 426.8597896
• 单一同位素质量: 426.13219029
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N2O2/c1-28-18-9-13(19-17(22)10-15(11-26-19)21(23,24)25)8-14-12-27(6-7-29-20(14)18)16-4-2-3-5-16/h8-11,16H,2-7,12H2,1H3
• InChIKey: SJCYGWDOQPONQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopentyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-cyclopentyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyclopentyl-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): 2.4445057
• LogD (pH = 7.4): 4.2187104
• Log P: 5.0797734
• 摩尔折射率: 105.3571 cm^3
• 极化性: 41.261417 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.51
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2