N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 670624
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)c2cc(=O)n(cc2)CC)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-2-26-12-11-17(13-20(26)27)22(28)23-14-15-7-9-16(10-8-15)21-24-18-5-3-4-6-19(18)25-21/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: RPZJWMVDNAHXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.40381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8018728
• LogD (pH = 7.4): 2.3746572
• Log P: 2.3920755
• 摩尔折射率: 109.1591 cm^3
• 极化性: 42.667274 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5