(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 635497
• 分子式: C13H18N2OS2
• 平均质量: 282.42482
• 单一同位素质量: 282.08605521
• SMILES: c1(c(ccs1)C)CN(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1nccs1
• InChI: InChI=1S/C13H18N2OS2/c1-11-3-7-17-12(11)9-15(5-6-16-2)10-13-14-4-8-18-13/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: IMAIKHPQPOJZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl](1,3-thiazol-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl](1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3254524
• LogD (pH = 7.4): 2.6282058
• Log P: 2.7504022
• 摩尔折射率: 76.7233 cm^3
• 极化性: 29.54398 Å^3

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.16