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

• ChemBase编号: 356274
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C25H29N3O4/c1-16(2)13-28-14-19(24(30)26-17(3)4)23(29)20(15-28)25(31)27-22(21-11-8-12-32-21)18-9-6-5-7-10-18/h5-12,14-17,22H,13H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: JJSUZQMQUMDORH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.269041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2513983
• LogD (pH = 7.4): 3.2513936
• Log P: 3.2513988
• 摩尔折射率: 122.6954 cm^3
• 极化性: 46.82279 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 2.11
• LOG S: -6.59
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6