N3-cyclopentyl-N5-(3-ethoxypropyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 412557
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCCOCC)C(=O)NC1CCCC1
• Canonical SMILES: CCOCCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H33N3O4/c1-4-28-11-7-10-22-20(26)17-13-24(12-15(2)3)14-18(19(17)25)21(27)23-16-8-5-6-9-16/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: CVVUGYCYUWMREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-N5-(3-ethoxypropyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-N5-(3-ethoxypropyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclopentyl-N'-(3-ethoxypropyl)-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.041828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6335493
• LogD (pH = 7.4): 1.6335499
• Log P: 1.6335499
• 摩尔折射率: 109.3124 cm^3
• 极化性: 41.80704 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -5.74
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7