2-[2-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 349802
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(nc(sc1)CCNC(=O)c1ccc(OCC(=C)C)cc1)C(=O)O
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-11(2)9-23-13-5-3-12(4-6-13)16(20)18-8-7-15-19-14(10-24-15)17(21)22/h3-6,10H,1,7-9H2,2H3,(H,18,20)(H,21,22)
• InChIKey: KESXMKGRFYKCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-[2-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-1,3-thiazole-4-carboxylic acid
• 别名: 2-[2-({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)ethyl]-1,3-thiazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1775484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30118614
• LogD (pH = 7.4): -0.8482575
• Log P: 2.6013803
• 摩尔折射率: 90.6726 cm^3
• 极化性: 34.42529 Å^3
• 极化表面积: 88.52 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: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.49
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 8