5-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 600225
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: s1c(C(=O)NCC2ON=C(C2)CC)ccc1C(=O)O
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H14N2O4S/c1-2-7-5-8(18-14-7)6-13-11(15)9-3-4-10(19-9)12(16)17/h3-4,8H,2,5-6H2,1H3,(H,13,15)(H,16,17)
• InChIKey: ZZEXBAQEPPJVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4435856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4180615
• LogD (pH = 7.4): -1.6560092
• Log P: 1.3358386
• 摩尔折射率: 68.9305 cm^3
• 极化性: 26.091248 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5