1-cyclopentyl-N3-[furan-2-yl(phenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 827050
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C26H29N3O4/c1-17(2)27-25(31)20-15-29(19-11-6-7-12-19)16-21(24(20)30)26(32)28-23(22-13-8-14-33-22)18-9-4-3-5-10-18/h3-5,8-10,13-17,19,23H,6-7,11-12H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: ZPXAHEDVXMHAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-[furan-2-yl(phenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-[furan-2-yl(phenyl)methyl]-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-[2-furyl(phenyl)methyl]-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.240174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.361797
• LogD (pH = 7.4): 3.3617918
• Log P: 3.3617976
• 摩尔折射率: 125.3644 cm^3
• 极化性: 47.937202 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 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: -7.26
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6