1-(butan-2-yl)-N3-butyl-N5-(furan-2-ylmethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 330343
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccco1)C(CC)C)C
• InChI: InChI=1S/C21H29N3O4/c1-5-7-10-23(4)21(27)18-14-24(15(3)6-2)13-17(19(18)25)20(26)22-12-16-9-8-11-28-16/h8-9,11,13-15H,5-7,10,12H2,1-4H3,(H,22,26)
• InChIKey: GUAJBQNJZQZWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2929523
• LogD (pH = 7.4): 2.2929523
• Log P: 2.2929528
• 摩尔折射率: 107.9627 cm^3
• 极化性: 40.934334 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: 1.12
• LOG S: -4.74
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6