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

• ChemBase编号: 668726
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC(c1occc1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1ccco1)C
• InChI: InChI=1S/C23H25N3O4/c1-3-24-22(28)18-14-26(12-11-17-8-5-4-6-9-17)15-19(21(18)27)23(29)25-16(2)20-10-7-13-30-20/h4-10,13-16H,3,11-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: NRJPXIJVLBZVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2359893
• LogD (pH = 7.4): 2.2359884
• Log P: 2.2359898
• 摩尔折射率: 114.036 cm^3
• 极化性: 43.07436 Å^3
• 极化表面积: 91.65 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: 1.4
• LOG S: -6.45
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7