4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 424822
• 分子式: C19H16F2N2O2
• 平均质量: 342.3393464
• 单一同位素质量: 342.1179842
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N(Cc1cccc2c1ccnc2)C)F
• InChI: InChI=1S/C19H16F2N2O2/c1-23(12-15-4-2-3-14-11-22-10-9-17(14)15)18(24)13-5-7-16(8-6-13)25-19(20)21/h2-11,19H,12H2,1H3
• InChIKey: FPWMJQLHKHOVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-(difluoromethoxy)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 4-(difluoromethoxy)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.427044
• LogD (pH = 7.4): 3.5349839
• Log P: 3.5366027
• 摩尔折射率: 90.3078 cm^3
• 极化性: 34.945538 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5