3-[(2R)-2,3-dihydroxypropyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 488745
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)C[C@@H](O)CO
• Canonical SMILES: OC[C@@H](Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CCc1ccccc1)O
• InChI: InChI=1S/C19H20N2O5/c22-12-15(23)11-21-17-10-14(18(24)25)6-7-16(17)20(19(21)26)9-8-13-4-2-1-3-5-13/h1-7,10,15,22-23H,8-9,11-12H2,(H,24,25)/t15-/m1/s1
• InChIKey: KKAUKVZZMKUPAH-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9766948
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.053819295
• LogD (pH = 7.4): -1.586596
• Log P: 1.5856885
• 摩尔折射率: 95.1052 cm^3
• 极化性: 36.167854 Å^3
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 7