(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 493637
• 分子式: C16H24N2OS2
• 平均质量: 324.50456
• 单一同位素质量: 324.1330054
• SMILES: n1c(csc1CN(Cc1c(ccs1)C)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C16H24N2OS2/c1-12(2)14-11-21-16(17-14)10-18(6-7-19-4)9-15-13(3)5-8-20-15/h5,8,11-12H,6-7,9-10H2,1-4H3
• InChIKey: MFTGWZQOZUDPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5123265
• LogD (pH = 7.4): 3.9462748
• Log P: 4.1252947
• 摩尔折射率: 90.5162 cm^3
• 极化性: 34.974003 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.69
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8