N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 654512
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15(16-8-4-3-5-9-16)18-14-20(28-25-18)22(27)23-13-12-21-24-17-10-6-7-11-19(17)26(21)2/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)
• InChIKey: ANBIIXQKQUFEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3-(1-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4216585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.21016
• LogD (pH = 7.4): 3.3825939
• Log P: 3.3853915
• 摩尔折射率: 107.6867 cm^3
• 极化性: 41.70199 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: 3.42
• LOG S: -6.52
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6