N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 618678
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O3/c1-10-12(11(2)23-19-10)9-17-15(21)7-8-20-14-6-4-3-5-13(14)18-16(20)22/h3-6H,7-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: LCCHPICWHWCZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.907014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7420455
• LogD (pH = 7.4): 0.7420864
• Log P: 0.74208826
• 摩尔折射率: 86.4094 cm^3
• 极化性: 31.49099 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.89
• 极化表面积: 92.92 Å^2
• 可自由旋转的化学键: 5