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

• ChemBase编号: 444977
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCCCc1ccccc1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-2-3-13-26-24(30)21-17-28(16-20-12-8-15-32-20)18-22(23(21)29)25(31)27-14-7-11-19-9-5-4-6-10-19/h4-6,8-10,12,15,17-18H,2-3,7,11,13-14,16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: SJNHZWOJGDVTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.231074
• LogD (pH = 7.4): 3.2310743
• Log P: 3.2310743
• 摩尔折射率: 123.3432 cm^3
• 极化性: 46.82721 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -7.37
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 9