1-benzyl-N3-ethyl-N5-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 587695
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C26H27N5O4/c1-3-27-25(33)19-15-31(14-17-7-5-4-6-8-17)16-20(24(19)32)26(34)28-12-11-23-29-21-10-9-18(35-2)13-22(21)30-23/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: BYSSLWBONNFQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-ethyl-N5-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-ethyl-N5-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-ethyl-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.744315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.548157
• LogD (pH = 7.4): 1.9018611
• Log P: 1.9092729
• 摩尔折射率: 131.8714 cm^3
• 极化性: 51.26352 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -7.18
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 7