N-(2-methoxyethyl)-4,5-dimethyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 668672
• 分子式: C15H19NO2S2
• 平均质量: 309.44686
• 单一同位素质量: 309.08572085
• SMILES: c1(sc(c(c1)C)C)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1sc(c(c1)C)C)Cc1cccs1
• InChI: InChI=1S/C15H19NO2S2/c1-11-9-14(20-12(11)2)15(17)16(6-7-18-3)10-13-5-4-8-19-13/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: RQAWCVYAJWHVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4,5-dimethyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4,5-dimethyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-4,5-dimethyl-N-(2-thienylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9337807
• LogD (pH = 7.4): 3.933781
• Log P: 3.933781
• 摩尔折射率: 84.4632 cm^3
• 极化性: 31.682732 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6