1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 755255
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C24H33N3O4/c1-16(2)11-12-25-23(29)19-14-27(13-18-9-7-8-10-21(18)31-6)15-20(22(19)28)24(30)26(5)17(3)4/h7-10,14-17H,11-13H2,1-6H3,(H,25,29)
• InChIKey: QPVBMMRKVQHUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-isopropyl-1-(2-methoxybenzyl)-N-methyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.35964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8395312
• LogD (pH = 7.4): 2.8395317
• Log P: 2.8395317
• 摩尔折射率: 122.0596 cm^3
• 极化性: 46.567795 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.64
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6