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

• ChemBase编号: 531920
• 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)NCCC(C)C)C(=O)NCc1occc1
• Canonical SMILES: CCC(n1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C21H29N3O4/c1-5-15(4)24-12-17(20(26)22-9-8-14(2)3)19(25)18(13-24)21(27)23-11-16-7-6-10-28-16/h6-7,10,12-15H,5,8-9,11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: UCOIQTNDZQWTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3562956
• LogD (pH = 7.4): 2.356295
• Log P: 2.3562958
• 摩尔折射率: 107.6146 cm^3
• 极化性: 40.934334 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 1.82
• LOG S: -5.89
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7