N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 738243
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)cccc3)C)ncoc1C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1ncoc1C
• InChI: InChI=1S/C14H14N4O2/c1-8(16-14(19)12-9(2)20-7-15-12)13-17-10-5-3-4-6-11(10)18-13/h3-8H,1-2H3,(H,16,19)(H,17,18)
• InChIKey: ONQMUGUGKLPYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.401727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1179786
• LogD (pH = 7.4): 1.2259061
• Log P: 1.2275273
• 摩尔折射率: 72.8642 cm^3
• 极化性: 28.50797 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.98
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3