1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(morpholine-4-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 660382
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H29N3O5/c1-19-6-8-20(9-7-19)15-28-26(32)23-17-29(16-21-4-3-5-22(14-21)34-2)18-24(25(23)31)27(33)30-10-12-35-13-11-30/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: LIIOVKIAVOBXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(morpholine-4-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(morpholine-4-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-(4-methylbenzyl)-5-(4-morpholinylcarbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.898488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4746242
• LogD (pH = 7.4): 2.4746246
• Log P: 2.4746246
• 摩尔折射率: 133.1983 cm^3
• 极化性: 50.528263 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.03
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6