({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amine

• ChemBase编号: 613321
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-15(2)27-20-22-17(13-24(14)20)12-21-11-16-7-6-8-18(25-5)19(16)26-10-9-23(3)4/h6-8,13,21H,9-12H2,1-5H3
• InChIKey: RQUGZDDQTXKBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amine
• 别名: 2-[2-({[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}methyl)-6-methoxyphenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0228367
• LogD (pH = 7.4): 1.1761798
• Log P: 2.7062688
• 摩尔折射率: 122.0023 cm^3
• 极化性: 42.375477 Å^3
• 极化表面积: 51.03 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.9
• 极化表面积: 51.03 Å^2
• 可自由旋转的化学键: 9