1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 850967
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)N2CCc3c(C2)cccc3)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C29H33N3O4/c1-20(2)12-14-30-28(34)24-18-31(16-23-10-6-7-11-26(23)36-3)19-25(27(24)33)29(35)32-15-13-21-8-4-5-9-22(21)17-32/h4-11,18-20H,12-17H2,1-3H3,(H,30,34)
• InChIKey: SFJDQIXZLZVKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-(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)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.83051
• LogD (pH = 7.4): 3.8305104
• Log P: 3.8305104
• 摩尔折射率: 140.8144 cm^3
• 极化性: 53.58223 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: 2.97
• LOG S: -6.45
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6