2-(1H-1,3-benzodiazol-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 412325
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1onc(c1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1onc(c1)C
• InChI: InChI=1S/C15H16N4O2/c1-10-7-12(21-18-10)8-16-15(20)11(2)19-9-17-13-5-3-4-6-14(13)19/h3-7,9,11H,8H2,1-2H3,(H,16,20)
• InChIKey: COOQGGYPXJWDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(3-methylisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.756832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.822252
• LogD (pH = 7.4): 1.0819443
• Log P: 1.0870509
• 摩尔折射率: 77.6862 cm^3
• 极化性: 30.551254 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 0.87
• LOG S: -2.02
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4