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

• ChemBase编号: 721618
• 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)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)N(CCc2ccccn2)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C28H34N4O4/c1-20(2)12-15-30-27(34)23-18-32(17-21-9-5-6-11-25(21)36-4)19-24(26(23)33)28(35)31(3)16-13-22-10-7-8-14-29-22/h5-11,14,18-20H,12-13,15-17H2,1-4H3,(H,30,34)
• InChIKey: HHKHJWJWIKOWNH-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-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-N3-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-methyl-N'-(3-methylbutyl)-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.123463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8474607
• LogD (pH = 7.4): 2.8908496
• Log P: 2.891434
• 摩尔折射率: 139.5251 cm^3
• 极化性: 53.419113 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9