1-(butan-2-yl)-N3-ethyl-N5-(furan-2-ylmethyl)-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 713126
• 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(CC)C)C(=O)NCc1occc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)N(CC(=C)C)CC)C
• InChI: InChI=1S/C22H29N3O4/c1-6-16(5)25-13-18(21(27)23-11-17-9-8-10-29-17)20(26)19(14-25)22(28)24(7-2)12-15(3)4/h8-10,13-14,16H,3,6-7,11-12H2,1-2,4-5H3,(H,23,27)
• InChIKey: XEGROBBDNLUGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-N5-(furan-2-ylmethyl)-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-(furan-2-ylmethyl)-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-N'-(2-furylmethyl)-N-(2-methyl-2-propen-1-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.30413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.300472
• LogD (pH = 7.4): 2.3004725
• Log P: 2.300473
• 摩尔折射率: 112.2824 cm^3
• 极化性: 42.52628 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: 1.23
• LOG S: -4.45
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7