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

• ChemBase编号: 720792
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1occc1)c1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CCCC1)C)C
• InChI: InChI=1S/C28H33N3O4/c1-19(2)16-30(3)28(34)23-18-31(21-12-7-8-13-21)17-22(26(23)32)27(33)29-25(24-14-9-15-35-24)20-10-5-4-6-11-20/h4-6,9-11,14-15,17-19,21,25H,7-8,12-13,16H2,1-3H3,(H,29,33)
• InChIKey: UUEMGZSCTVJTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.319055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.056393
• LogD (pH = 7.4): 4.056389
• Log P: 4.0563936
• 摩尔折射率: 134.8379 cm^3
• 极化性: 51.616215 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 2.44
• LOG S: -7.11
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7