{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 520380
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N4OS/c1-14-17(24-13-20-14)8-10-21(2)12-18-19-9-11-22(18)15-4-6-16(23-3)7-5-15/h4-7,9,11,13H,8,10,12H2,1-3H3
• InChIKey: VAALZINAJLHUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6916356
• LogD (pH = 7.4): 2.2336788
• Log P: 2.529039
• 摩尔折射率: 107.4013 cm^3
• 极化性: 37.861767 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7