1-benzyl-N-ethyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 505093
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-2-26-24(30)21-16-27(14-18-8-4-3-5-9-18)17-22(23(21)29)25(31)28-13-12-19-10-6-7-11-20(19)15-28/h3-11,16-17H,2,12-15H2,1H3,(H,26,30)
• InChIKey: LSXYFMRSQCASRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 1-benzyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.220349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.734071
• LogD (pH = 7.4): 2.7340715
• Log P: 2.7340715
• 摩尔折射率: 120.6776 cm^3
• 极化性: 45.5398 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.59
• LOG S: -5.57
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4