5-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 666697
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)C(=O)O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H20N2O3S2/c1-11-4-5-12(22-11)10-18(9-8-17(2)3)15(19)13-6-7-14(23-13)16(20)21/h4-7H,8-10H2,1-3H3,(H,20,21)
• InChIKey: PDAKJHUCTVYFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2928948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54408485
• LogD (pH = 7.4): 0.5166347
• Log P: 0.544753
• 摩尔折射率: 93.4379 cm^3
• 极化性: 34.99263 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7