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

• ChemBase编号: 372381
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(ncc(s1)CN(CCn1cncc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN(CCn1cncc1)C
• InChI: InChI=1S/C17H20N4OS/c1-20(8-9-21-7-6-18-13-21)12-16-11-19-17(23-16)14-4-3-5-15(10-14)22-2/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: WAHHNWUQXXTTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2014475
• LogD (pH = 7.4): 1.7289296
• Log P: 2.4799006
• 摩尔折射率: 103.0985 cm^3
• 极化性: 36.115158 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: 3.14
• LOG S: -3.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7