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

• ChemBase编号: 567979
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C18H20N4O5/c1-26-7-6-15-19-16(27-20-15)10-22-14-8-12(17(23)24)4-5-13(14)21(18(22)25)9-11-2-3-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: ZWRNCWBVUYPZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9754817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7295696
• LogD (pH = 7.4): -0.9357797
• Log P: 2.2631667
• 摩尔折射率: 95.7577 cm^3
• 极化性: 35.55694 Å^3
• 极化表面积: 109.0 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 8