(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 698422
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1(c(ccs1)C)CN(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C15H20N2OS/c1-13-6-10-19-15(13)12-17(8-9-18-2)11-14-5-3-4-7-16-14/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: GDQGMUQCTGEXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1505133
• LogD (pH = 7.4): 2.6573958
• Log P: 2.8822424
• 摩尔折射率: 79.5088 cm^3
• 极化性: 30.85248 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -0.95
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7