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

• ChemBase编号: 739555
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C28H34N4O4/c1-20(2)10-16-31-28(35)24-19-32(17-22-8-4-5-9-25(22)36-3)18-23(26(24)33)27(34)30-13-6-7-21-11-14-29-15-12-21/h4-5,8-9,11-12,14-15,18-20H,6-7,10,13,16-17H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: HSUALSLBKAJNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9658027
• LogD (pH = 7.4): 3.0807598
• Log P: 3.082503
• 摩尔折射率: 139.8072 cm^3
• 极化性: 53.41863 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -7.38
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10