3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 842017
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1nc(no1)C
• Canonical SMILES: Cc1noc(n1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-13-21-18(28-22-13)12-24-17-11-15(19(25)26)7-8-16(17)23(20(24)27)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,25,26)
• InChIKey: XBTXCKIGCCYIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9754133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.014974
• LogD (pH = 7.4): 0.34965003
• Log P: 3.5486374
• 摩尔折射率: 102.0305 cm^3
• 极化性: 37.725327 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 6