5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide

• ChemBase编号: 521244
• 分子式: C11H16ClNO2S
• 平均质量: 261.76824
• 单一同位素质量: 261.05902744
• SMILES: c1(sc(cc1)Cl)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1ccc(s1)Cl)(C)C
• InChI: InChI=1S/C11H16ClNO2S/c1-11(2,7-15-3)6-13-10(14)8-4-5-9(12)16-8/h4-5H,6-7H2,1-3H3,(H,13,14)
• InChIKey: FXBXVVAFKNMNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-(3-methoxy-2,2-dimethylpropyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.630224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7151434
• LogD (pH = 7.4): 2.7151434
• Log P: 2.7151437
• 摩尔折射率: 65.5559 cm^3
• 极化性: 25.571615 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.26
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5