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

• ChemBase编号: 687739
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C28H28N4O4/c1-19-6-9-21(10-7-19)15-30-27(34)24-17-32(14-12-22-5-3-4-13-29-22)18-25(26(24)33)28(35)31-16-23-11-8-20(2)36-23/h3-11,13,17-18H,12,14-16H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: JWZZDVWOZDQRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(5-methylfuran-2-yl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-methylfuran-2-yl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(4-methylbenzyl)-N'-[(5-methyl-2-furyl)methyl]-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 极化性: 51.609287 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.946882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.679783
• LogD (pH = 7.4): 2.7117877
• Log P: 2.7122135
• 摩尔折射率: 136.9374 cm^3

Provided by Chembridge

• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -8.16