(2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 777099
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: n1c(ccc(CN(Cc2sccc2)CCOC)c1)OC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C15H20N2O2S/c1-18-8-7-17(12-14-4-3-9-20-14)11-13-5-6-15(19-2)16-10-13/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: KUBZDTRLGJQYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[(6-methoxypyridin-3-yl)methyl](2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49761263
• LogD (pH = 7.4): 2.2157047
• Log P: 2.7241354
• 摩尔折射率: 81.7665 cm^3
• 极化性: 31.618357 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.69
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8