4-{3-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 452000
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: c1(cc(cs1)c1cc(C(N(C)C)C)ccc1)C(=O)N
• Canonical SMILES: CN(C(c1cccc(c1)c1csc(c1)C(=O)N)C)C
• InChI: InChI=1S/C15H18N2OS/c1-10(17(2)3)11-5-4-6-12(7-11)13-8-14(15(16)18)19-9-13/h4-10H,1-3H3,(H2,16,18)
• InChIKey: LLDRWVCNDHURRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: 4-{3-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxamide
• 别名: 4-{3-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.796594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6067472
• LogD (pH = 7.4): 0.7735665
• Log P: 2.7419646
• 摩尔折射率: 80.124 cm^3
• 极化性: 31.677458 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.23
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4