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

• ChemBase编号: 579281
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C1CCCC1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-19(2)16-31(3)29(35)25-18-32(21-10-6-7-11-21)17-24(27(25)33)28(34)30-15-23-22-12-8-5-9-20(22)13-14-26(23)36-4/h5,8-9,12-14,17-19,21H,6-7,10-11,15-16H2,1-4H3,(H,30,34)
• InChIKey: OBLQADTUIORDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0437117
• LogD (pH = 7.4): 4.043712
• Log P: 4.0437126
• 摩尔折射率: 141.0776 cm^3
• 极化性: 55.17994 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.01
• LOG S: -7.16
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6