1-[(4-fluorophenyl)methyl]-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 448956
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(=O)n(c2c(n1Cc1ccc(F)cc1)ccc(c2)C(=O)O)Cc1ncccn1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ncccn1
• InChI: InChI=1S/C20H15FN4O3/c21-15-5-2-13(3-6-15)11-24-16-7-4-14(19(26)27)10-17(16)25(20(24)28)12-18-22-8-1-9-23-18/h1-10H,11-12H2,(H,26,27)
• InChIKey: MPMHWJBTGSIERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-oxo-3-(pyrimidin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.970681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9239954
• LogD (pH = 7.4): 0.26049238
• Log P: 3.4623916
• 摩尔折射率: 99.0994 cm^3
• 极化性: 36.890488 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5