3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 851281
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)c(ccs1)C
• Canonical SMILES: CCCN(C(=O)c1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C15H18N2OS/c1-3-8-17(11-13-5-4-7-16-10-13)15(18)14-12(2)6-9-19-14/h4-7,9-10H,3,8,11H2,1-2H3
• InChIKey: BDWJQXBNLAXAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-propyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0114088
• LogD (pH = 7.4): 3.0826626
• Log P: 3.083672
• 摩尔折射率: 78.5892 cm^3
• 极化性: 29.643198 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5