4-(5-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 348995
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(noc1CN1CC(C(=O)NCC)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-2-18-16(22)13-7-8-21(9-13)10-14-19-15(20-25-14)11-3-5-12(6-4-11)17(23)24/h3-6,13H,2,7-10H2,1H3,(H,18,22)(H,23,24)
• InChIKey: CFRUCNJBUJUYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-[5-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.690421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5033251
• LogD (pH = 7.4): -1.6387057
• Log P: -1.5046153
• 摩尔折射率: 102.3055 cm^3
• 极化性: 34.829765 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.56
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6