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

• ChemBase编号: 566891
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCc2ccccn2)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H30N4O4/c1-18(2)11-13-28-25(32)21-16-30(15-19-8-4-5-10-23(19)34-3)17-22(24(21)31)26(33)29-14-20-9-6-7-12-27-20/h4-10,12,16-18H,11,13-15H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: CHNQNBYAUVXWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4127753
• LogD (pH = 7.4): 2.4305134
• Log P: 2.4307451
• 摩尔折射率: 129.929 cm^3
• 极化性: 49.73779 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.47
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8