N-(isoquinolin-5-ylmethyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 424279
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O3/c1-21(11-15-4-2-3-14-10-20-8-7-16(14)15)19(22)13-5-6-17-18(9-13)24-12-23-17/h2-10H,11-12H2,1H3
• InChIKey: KYRJRURNYNSLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2811904
• LogD (pH = 7.4): 2.3891304
• Log P: 2.3907492
• 摩尔折射率: 89.6026 cm^3
• 极化性: 35.505722 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.7
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3