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

• ChemBase编号: 758523
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1occc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)CC(=C)C
• InChI: InChI=1S/C22H29N3O4/c1-7-24(11-14(2)3)22(28)18-13-25(15(4)5)12-17(20(18)26)21(27)23-16(6)19-9-8-10-29-19/h8-10,12-13,15-16H,2,7,11H2,1,3-6H3,(H,23,27)
• InChIKey: VJXKXGMAWQNKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1945245
• LogD (pH = 7.4): 2.1945245
• Log P: 2.1945255
• 摩尔折射率: 112.1772 cm^3
• 极化性: 42.525944 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: 1.01
• LOG S: -4.91
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6