1-(cyclohexylmethyl)-N5-ethyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 729241
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C25H33N3O4/c1-3-26-24(31)20-15-28(14-18-10-6-4-7-11-18)16-21(23(20)30)25(32)27(2)17-22(29)19-12-8-5-9-13-19/h5,8-9,12-13,15-16,18,22,29H,3-4,6-7,10-11,14,17H2,1-2H3,(H,26,31)
• InChIKey: RDDRLXPYCFGISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N5-ethyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-ethyl-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-ethyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.065329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4536579
• LogD (pH = 7.4): 2.453658
• Log P: 2.453658
• 摩尔折射率: 124.4629 cm^3
• 极化性: 47.6245 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.47
• LOG S: -6.04
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7