(2-methoxyethyl)[(4-methylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 719028
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: n1c(scc1)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1nccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H20N2OS/c1-13-3-5-14(6-4-13)11-17(8-9-18-2)12-15-16-7-10-19-15/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: DHSDBIZJKGJRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5944424
• LogD (pH = 7.4): 2.7551575
• Log P: 2.8375208
• 摩尔折射率: 79.8334 cm^3
• 极化性: 30.88264 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: 2.64
• LOG S: -2.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7