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

• ChemBase编号: 852671
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cc3c([nH]2)cccc3)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H26N4O4/c1-16(2)13-29-14-20(23(30)21(15-29)25(32)27-12-19-7-5-9-33-19)24(31)26-11-18-10-17-6-3-4-8-22(17)28-18/h3-10,14-16,28H,11-13H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: WQRALFIVUPQMML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.050997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4370117
• LogD (pH = 7.4): 2.437011
• Log P: 2.437012
• 摩尔折射率: 124.8218 cm^3
• 极化性: 48.336266 Å^3
• 极化表面积: 107.44 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: 3
• Log P: 1.88
• LOG S: -7.29
• 极化表面积: 109.13 Å^2
• 可自由旋转的化学键: 7