3-[(3R)-3-hydroxy-3-phenylpropyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 865610
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)O)CC[C@H](c1ccccc1)O
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C20H22N2O5/c1-27-12-11-22-16-8-7-15(19(24)25)13-17(16)21(20(22)26)10-9-18(23)14-5-3-2-4-6-14/h2-8,13,18,23H,9-12H2,1H3,(H,24,25)/t18-/m1/s1
• InChIKey: QPLZKJHFNKVMSO-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9747136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4663399
• LogD (pH = 7.4): -1.1732802
• Log P: 2.0001135
• 摩尔折射率: 99.9668 cm^3
• 极化性: 38.06787 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8