N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 816513
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1oncc1)C
• Canonical SMILES: O=C(c1ccno1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C14H14N4O3/c1-17-10-4-3-9(7-11(10)18(2)14(17)20)8-15-13(19)12-5-6-16-21-12/h3-7H,8H2,1-2H3,(H,15,19)
• InChIKey: XXTFGMHLAFPNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3187436
• LogD (pH = 7.4): 0.31870607
• Log P: 0.31874415
• 摩尔折射率: 76.1338 cm^3
• 极化性: 27.7834 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.93
• LOG S: -3.84
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3