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

• ChemBase编号: 694128
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)NCC(C)C
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C20H27N3O4/c1-5-14(4)23-11-16(19(25)21-9-13(2)3)18(24)17(12-23)20(26)22-10-15-7-6-8-27-15/h6-8,11-14H,5,9-10H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: SJFGCZPJFMBXHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9896805
• LogD (pH = 7.4): 1.9896804
• Log P: 1.989681
• 摩尔折射率: 102.9366 cm^3
• 极化性: 39.09861 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 1.29
• LOG S: -5.34
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6