N-(2-methoxyethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 684079
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(ccs1)C)CN(C(=O)CN(Cc1cnccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN(Cc1cccnc1)C)Cc1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-15-6-10-24-17(15)13-21(8-9-23-3)18(22)14-20(2)12-16-5-4-7-19-11-16/h4-7,10-11H,8-9,12-14H2,1-3H3
• InChIKey: RKTMTNMSUCDLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-(2-methoxyethyl)-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6621839
• LogD (pH = 7.4): 1.8342566
• Log P: 1.9191633
• 摩尔折射率: 97.7312 cm^3
• 极化性: 37.58987 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9