2-{[2-({[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 563471
• 分子式: C16H14N4O4S
• 平均质量: 358.37176
• 单一同位素质量: 358.07357595
• SMILES: n1c(onc1CNC(=O)c1c(NCC(=O)O)cccc1)c1sccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H14N4O4S/c21-14(22)9-17-11-5-2-1-4-10(11)15(23)18-8-13-19-16(24-20-13)12-6-3-7-25-12/h1-7,17H,8-9H2,(H,18,23)(H,21,22)
• InChIKey: SSUFYTHBVLTOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({2-[({[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.468204
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3986836
• LogD (pH = 7.4): -1.0004451
• Log P: 2.4274027
• 摩尔折射率: 103.0424 cm^3
• 极化性: 34.12228 Å^3
• 极化表面积: 117.35 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: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 117.35 Å^2
• 可自由旋转的化学键: 7