N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 402971
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-2-22-20(26)17-13-24(16-10-6-7-11-16)14-18(19(17)25)21(27)23-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: LSYFGOFPTAOPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopentyl-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopentyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.932874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1007354
• LogD (pH = 7.4): 2.1007357
• Log P: 2.1007357
• 摩尔折射率: 104.2719 cm^3
• 极化性: 39.638306 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -6.11
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5