N5-butyl-N3-(cyclopropylmethyl)-1-(furan-2-ylmethyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 518760
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C23H31N3O4/c1-3-5-10-24-22(28)19-15-25(14-18-7-6-12-30-18)16-20(21(19)27)23(29)26(11-4-2)13-17-8-9-17/h6-7,12,15-17H,3-5,8-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: PPZUYVGTLPAXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-butyl-N3-(cyclopropylmethyl)-1-(furan-2-ylmethyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-butyl-N3-(cyclopropylmethyl)-1-(furan-2-ylmethyl)-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: N'-butyl-N-(cyclopropylmethyl)-1-(2-furylmethyl)-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.099399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6569536
• LogD (pH = 7.4): 2.656955
• Log P: 2.6569552
• 摩尔折射率: 115.4859 cm^3
• 极化性: 43.886047 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.89
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7