N3-benzyl-1-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 719253
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)cccc2
• InChI: InChI=1S/C29H27N3O4/c1-36-26-14-11-20-9-5-6-10-22(20)23(26)16-31-29(35)25-18-32(21-12-13-21)17-24(27(25)33)28(34)30-15-19-7-3-2-4-8-19/h2-11,14,17-18,21H,12-13,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZPKQPFXSOJQDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-N'-[(2-methoxy-1-naphthyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.625681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4110687
• LogD (pH = 7.4): 3.411069
• Log P: 3.411069
• 摩尔折射率: 137.8473 cm^3
• 极化性: 53.7247 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -7.85
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7