5-acetyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 599314
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)cc(sc1)C(=O)C
• Canonical SMILES: CN(CCN(C(=O)c1csc(c1)C(=O)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H22N2O2S2/c1-12-5-6-15(23-12)10-19(8-7-18(3)4)17(21)14-9-16(13(2)20)22-11-14/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: VONXFGSSSLSRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763293
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80167973
• LogD (pH = 7.4): 2.5238225
• Log P: 3.043627
• 摩尔折射率: 96.8004 cm^3
• 极化性: 36.340763 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7