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

• ChemBase编号: 784735
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1cc(c(cc1)OCC)CC=C
• Canonical SMILES: C=CCc1cc(CNCc2cn3c(n2)sc(c3C)C)ccc1OCC
• InChI: InChI=1S/C20H25N3OS/c1-5-7-17-10-16(8-9-19(17)24-6-2)11-21-12-18-13-23-14(3)15(4)25-20(23)22-18/h5,8-10,13,21H,1,6-7,11-12H2,2-4H3
• InChIKey: UXSANZNBJMNIKF-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)({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl})amine
• IUPAC传统名: ({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl})amine
• 别名: (3-allyl-4-ethoxybenzyl)[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0400221
• LogD (pH = 7.4): 3.7518342
• Log P: 4.300674
• 摩尔折射率: 116.5559 cm^3
• 极化性: 39.926956 Å^3
• 极化表面积: 38.56 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: 1
• Log P: 3.96
• LOG S: -4.17
• 极化表面积: 38.56 Å^2
• 可自由旋转的化学键: 8