N3-butyl-1-(furan-2-ylmethyl)-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 791643
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C24H27N3O4/c1-3-4-11-25-23(29)20-15-27(14-19-10-7-12-31-19)16-21(22(20)28)24(30)26-13-18-9-6-5-8-17(18)2/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: IZWZFFVBUARJAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.500041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0112658
• LogD (pH = 7.4): 3.011266
• Log P: 3.011266
• 摩尔折射率: 119.0284 cm^3
• 极化性: 44.910038 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: 2.07
• LOG S: -6.8
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7