1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 636674
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC)CC1CC1
• InChI: InChI=1S/C23H29N3O3/c1-3-12-26(14-18-10-11-18)23(29)20-16-25(13-17-8-6-5-7-9-17)15-19(21(20)27)22(28)24-4-2/h5-9,15-16,18H,3-4,10-14H2,1-2H3,(H,24,28)
• InChIKey: RQOMVTNUNGEHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-(cyclopropylmethyl)-N5-ethyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-(cyclopropylmethyl)-N'-ethyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.453937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.629616
• LogD (pH = 7.4): 2.6296175
• Log P: 2.6296175
• 摩尔折射率: 113.97 cm^3
• 极化性: 43.31829 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.97
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6