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

• ChemBase编号: 426016
• 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)NCc1cnccc1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCc2cccnc2)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H30N4O4/c1-18(2)10-12-28-25(32)21-16-30(15-20-8-4-5-9-23(20)34-3)17-22(24(21)31)26(33)29-14-19-7-6-11-27-13-19/h4-9,11,13,16-18H,10,12,14-15H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: YKUWZCUXWCSPHC-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-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-N'-(3-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.53246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2767448
• LogD (pH = 7.4): 2.3482597
• Log P: 2.3492732
• 摩尔折射率: 130.4512 cm^3
• 极化性: 49.73695 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: -6.44
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8