2-oxo-1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 697649
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1ncccn1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ncccn1)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-20(27)16-7-8-17-18(13-16)25(14-19-22-10-4-11-23-19)21(28)24(17)12-9-15-5-2-1-3-6-15/h1-8,10-11,13H,9,12,14H2,(H,26,27)
• InChIKey: OZIAXYDGKSJDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-oxo-1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-oxo-1-(2-phenylethyl)-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9757173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0561743
• LogD (pH = 7.4): 0.3908086
• Log P: 3.5897205
• 摩尔折射率: 103.638 cm^3
• 极化性: 39.01496 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6