4-{4-[(dimethylamino)methyl]phenyl}-5-propylthiophene-2-carboxylic acid

• ChemBase编号: 498156
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c1(sc(c(c1)c1ccc(CN(C)C)cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1sc(cc1c1ccc(cc1)CN(C)C)C(=O)O
• InChI: InChI=1S/C17H21NO2S/c1-4-5-15-14(10-16(21-15)17(19)20)13-8-6-12(7-9-13)11-18(2)3/h6-10H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: FYWULPWYDZRLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]phenyl}-5-propylthiophene-2-carboxylic acid
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]phenyl}-5-propylthiophene-2-carboxylic acid
• 别名: 4-{4-[(dimethylamino)methyl]phenyl}-5-propylthiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3545694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.934479
• LogD (pH = 7.4): 1.9248127
• Log P: 1.9358913
• 摩尔折射率: 88.0643 cm^3
• 极化性: 34.771275 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.43
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6