N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 762250
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(C(=O)N(Cc2cscc2)CCOC)cc(c(nc1)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(c(c1)C)C)Cc1cscc1
• InChI: InChI=1S/C16H20N2O2S/c1-12-8-15(9-17-13(12)2)16(19)18(5-6-20-3)10-14-4-7-21-11-14/h4,7-9,11H,5-6,10H2,1-3H3
• InChIKey: TTXCCPRMZNREQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5,6-dimethyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5,6-dimethyl-N-(3-thienylmethyl)nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.85

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0813553
• LogD (pH = 7.4): 2.1552613
• Log P: 2.156297
• 摩尔折射率: 85.1675 cm^3
• 极化性: 32.103966 Å^3
• 极化表面积: 42.43 Å^2