[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(2,4,6-trimethoxyphenyl)methyl]amine

• ChemBase编号: 707390
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(cc(cc1OC)OC)OC)C)C
• Canonical SMILES: COc1cc(OC)cc(c1CN(C(c1nc(sc1C)C)C)C)OC
• InChI: InChI=1S/C18H26N2O3S/c1-11(18-12(2)24-13(3)19-18)20(4)10-15-16(22-6)8-14(21-5)9-17(15)23-7/h8-9,11H,10H2,1-7H3
• InChIKey: TYUGXGFXDCVYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(2,4,6-trimethoxyphenyl)methyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(2,4,6-trimethoxyphenyl)methyl]amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-(2,4,6-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6059096
• LogD (pH = 7.4): 3.2261124
• Log P: 3.2440565
• 摩尔折射率: 97.28 cm^3
• 极化性: 37.664043 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.25
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7