4-[3-(2-{[(2-methoxyphenyl)carbamoyl](methyl)amino}ethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

• ChemBase编号: 37799
• 分子式: C20H20N4O5
• 平均质量: 396.3966
• 单一同位素质量: 396.14336976
• SMILES: n1oc(nc1CCN(C)C(=O)Nc1ccccc1OC)c1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H20N4O5/c1-24(20(27)21-15-5-3-4-6-16(15)28-2)12-11-17-22-18(29-23-17)13-7-9-14(10-8-13)19(25)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: HLHCEIFHTZNKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-{[(2-methoxyphenyl)carbamoyl](methyl)amino}ethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
• IUPAC传统名: 4-[3-(2-{[(2-methoxyphenyl)carbamoyl](methyl)amino}ethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
• 别名: 4-(3-{2-[{[(2-Methoxyphenyl)amino]carbonyl}(methyl )amino]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

登记号

• MDL号: MFCD12028305
• PubChem SID: 161001106
• PubChem CID: 25220680

理论计算性质

• Acid pKa: 3.6828866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3223646
• LogD (pH = 7.4): -0.2097411
• Log P: 3.1387963
• 摩尔折射率: 117.6509 cm^3
• 极化性: 39.908512 Å^3
• 极化表面积: 117.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false