2-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 782462
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: C(=O)(c1c(nccc1)OCC)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C15H18N2O2S/c1-4-19-14-12(6-5-8-16-14)15(18)17(3)10-13-11(2)7-9-20-13/h5-9H,4,10H2,1-3H3
• InChIKey: HLGVAQVJVVNOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: 2-ethoxy-N-methyl-N-[(3-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9978766
• LogD (pH = 7.4): 2.997935
• Log P: 2.997936
• 摩尔折射率: 80.8419 cm^3
• 极化性: 30.328102 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5