N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 402233
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O4/c1-17(2)8-11-26-15-20(23(29)25-10-13-31-3)22(28)21(16-26)24(30)27-12-9-18-6-4-5-7-19(18)14-27/h4-7,15-17H,8-14H2,1-3H3,(H,25,29)
• InChIKey: RQAMHPRWIYNBRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2167325
• LogD (pH = 7.4): 2.216733
• Log P: 2.216733
• 摩尔折射率: 120.7821 cm^3
• 极化性: 45.856678 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.49
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6