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

• ChemBase编号: 634707
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C25H27N3O4/c1-2-26-24(30)19-15-28(18-11-6-7-12-18)16-20(23(19)29)25(31)27-22(21-13-8-14-32-21)17-9-4-3-5-10-17/h3-5,8-10,13-16,18,22H,2,6-7,11-12H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MDZJCSNPEIDFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.198005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9452221
• LogD (pH = 7.4): 2.9452164
• Log P: 2.9452224
• 摩尔折射率: 120.9456 cm^3
• 极化性: 46.09848 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: 1.82
• LOG S: -6.99
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6