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

• ChemBase编号: 594834
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCC(N(C(=O)c1c[nH]c(=O)c2c1cccc2)C)c1ccccn1
• InChI: InChI=1S/C19H19N3O3/c1-22(17(12-25-2)16-9-5-6-10-20-16)19(24)15-11-21-18(23)14-8-4-3-7-13(14)15/h3-11,17H,12H2,1-2H3,(H,21,23)
• InChIKey: QPPJPVRFEIKTCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1966332
• LogD (pH = 7.4): 1.2087966
• Log P: 1.2089798
• 摩尔折射率: 93.7729 cm^3
• 极化性: 35.744923 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.47
• LOG S: -0.76
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5