N-methyl-1-oxo-N-[1-(pyridin-3-yl)propyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 315567
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCC(N(C(=O)c1c[nH]c(=O)c2c1cccc2)C)c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-3-17(13-7-6-10-20-11-13)22(2)19(24)16-12-21-18(23)15-9-5-4-8-14(15)16/h4-12,17H,3H2,1-2H3,(H,21,23)
• InChIKey: MOBYJMLHMVHZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-oxo-N-[1-(pyridin-3-yl)propyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-methyl-1-oxo-N-[1-(pyridin-3-yl)propyl]-2H-isoquinoline-4-carboxamide
• 别名: N-methyl-1-oxo-N-(1-pyridin-3-ylpropyl)-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8330178
• LogD (pH = 7.4): 1.900646
• Log P: 1.9016246
• 摩尔折射率: 92.4491 cm^3
• 极化性: 35.044388 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.29
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4