2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 726996
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(cnc2c1cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H16N4O2/c1-11(12-7-8-21-17-12)18(2)15(20)9-19-10-16-13-5-3-4-6-14(13)19/h3-8,10-11H,9H2,1-2H3
• InChIKey: GAWLFIZMTNIJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-(1-isoxazol-3-ylethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0654438
• LogD (pH = 7.4): 1.335414
• Log P: 1.3408276
• 摩尔折射率: 77.5917 cm^3
• 极化性: 30.630518 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4