({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 574202
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1cc(c(OCC(=C)C)cc1)OCC
• Canonical SMILES: CCOc1cc(CNCc2cn3c(n2)sc(c3C)C)ccc1OCC(=C)C
• InChI: InChI=1S/C21H27N3O2S/c1-6-25-20-9-17(7-8-19(20)26-13-14(2)3)10-22-11-18-12-24-15(4)16(5)27-21(24)23-18/h7-9,12,22H,2,6,10-11,13H2,1,3-5H3
• InChIKey: MESFSIDUNKGFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: ({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)-N-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8578793
• LogD (pH = 7.4): 3.5463781
• Log P: 4.0190434
• 摩尔折射率: 122.1765 cm^3
• 极化性: 42.44612 Å^3
• 极化表面积: 47.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.25
• 极化表面积: 47.79 Å^2
• 可自由旋转的化学键: 9