1-cyclopentyl-N3-ethyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 670853
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC)C1CCCC1
• InChI: InChI=1S/C22H27N3O4/c1-3-23-21(27)18-13-25(16-6-4-5-7-16)14-19(20(18)26)22(28)24-12-15-8-10-17(29-2)11-9-15/h8-11,13-14,16H,3-7,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: PFKYGPXEWOKXPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.811204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9430641
• LogD (pH = 7.4): 1.9430643
• Log P: 1.9430643
• 摩尔折射率: 110.7351 cm^3
• 极化性: 42.16645 Å^3
• 极化表面积: 87.74 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: 1.21
• LOG S: -5.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5