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

• ChemBase编号: 582318
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1occc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-17(2)28-15-20(24(30)26-18(3)22-11-8-14-32-22)23(29)21(16-28)25(31)27(4)13-12-19-9-6-5-7-10-19/h5-11,14-18H,12-13H2,1-4H3,(H,26,30)
• InChIKey: BVUMADQYQWYMHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.770166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8762405
• LogD (pH = 7.4): 2.876239
• Log P: 2.8762407
• 摩尔折射率: 123.3515 cm^3
• 极化性: 46.826756 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 1.41
• LOG S: -6.21
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7