2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 663375
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-3-17(16-10-8-15(2)9-11-16)25-22(27)19-13-28-21(24-19)12-26-14-23-18-6-4-5-7-20(18)26/h4-11,13-14,17H,3,12H2,1-2H3,(H,25,27)
• InChIKey: YOZBUFSQLUIQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.497589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5822518
• LogD (pH = 7.4): 3.8543866
• Log P: 3.8598697
• 摩尔折射率: 106.7139 cm^3
• 极化性: 41.70117 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.48
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5