5-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 500537
• 分子式: C17H21NO2S2
• 平均质量: 335.48414
• 单一同位素质量: 335.10137092
• SMILES: c1(C(=O)N(CCSc2ccc(cc2)C)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H21NO2S2/c1-13-4-6-14(7-5-13)21-11-10-18(2)17(19)16-9-8-15(22-16)12-20-3/h4-9H,10-12H2,1-3H3
• InChIKey: YMXHBKXPERLDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8760097
• LogD (pH = 7.4): 3.8760097
• Log P: 3.8760097
• 摩尔折射率: 95.2632 cm^3
• 极化性: 36.12936 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.54
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7