N-ethyl-1-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 347325
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1ccncc1)CC)cccc2
• Canonical SMILES: CCN(C(=O)C1NC(=O)c2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C18H19N3O2/c1-2-21(12-13-7-9-19-10-8-13)18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-10,16H,2,11-12H2,1H3,(H,20,22)
• InChIKey: JWIBHSSEIFKQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-1-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-ethyl-1-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1718048
• LogD (pH = 7.4): 1.2797889
• Log P: 1.2814084
• 摩尔折射率: 87.9925 cm^3
• 极化性: 33.37865 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: 0.42
• LOG S: -0.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4