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

• ChemBase编号: 677962
• 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)Cc1occc1)C(=O)NCCCC)C(=O)NCC(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-4-5-8-21-19(25)16-12-23(11-15-7-6-9-27-15)13-17(18(16)24)20(26)22-10-14(2)3/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: ABUIGBJUYVFOJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.665683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0176742
• LogD (pH = 7.4): 2.0176747
• Log P: 2.0176747
• 摩尔折射率: 103.1188 cm^3
• 极化性: 39.098553 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: 1.11
• LOG S: -5.6
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6