1-cyclopentyl-N3,N3-diethyl-N5-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 612630
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(OC)ccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)OC)C1CCCC1)CC
• InChI: InChI=1S/C24H31N3O4/c1-4-26(5-2)24(30)21-16-27(18-10-6-7-11-18)15-20(22(21)28)23(29)25-14-17-9-8-12-19(13-17)31-3/h8-9,12-13,15-16,18H,4-7,10-11,14H2,1-3H3,(H,25,29)
• InChIKey: KACGUSOSKPMXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3,N3-diethyl-N5-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3,N3-diethyl-N5-[(3-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N,N-diethyl-N'-(3-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.114825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.523548
• LogD (pH = 7.4): 2.5235484
• Log P: 2.5235484
• 摩尔折射率: 120.3804 cm^3
• 极化性: 45.84284 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: 1.44
• LOG S: -5.45
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5