N3-(cyclopropylmethyl)-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 378295
• 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)C(C)C)C(=O)NC(c1occc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)CC1CC1
• InChI: InChI=1S/C23H31N3O4/c1-5-10-25(12-17-8-9-17)23(29)19-14-26(15(2)3)13-18(21(19)27)22(28)24-16(4)20-7-6-11-30-20/h6-7,11,13-17H,5,8-10,12H2,1-4H3,(H,24,28)
• InChIKey: MMCFSIOGNCOHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclopropylmethyl)-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclopropylmethyl)-N5-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: N-(cyclopropylmethyl)-N'-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.948612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5230126
• LogD (pH = 7.4): 2.523013
• Log P: 2.523014
• 摩尔折射率: 115.1985 cm^3
• 极化性: 43.88577 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.11
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6