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

• ChemBase编号: 37777
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1oc(nc1CCN(C)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)NC(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H20N4O4/c1-13-4-3-5-16(12-13)21-20(27)24(2)11-10-17-22-18(28-23-17)14-6-8-15(9-7-14)19(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: NNWXGBOPCZTLTI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028282
• PubChem SID: 161001084
• PubChem CID: 25220657

理论计算性质

• Acid pKa: 3.6828866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0182557
• LogD (pH = 7.4): 0.48616284
• Log P: 3.8346875
• 摩尔折射率: 116.2289 cm^3
• 极化性: 39.12712 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false