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

• ChemBase编号: 649969
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12nc(cn1ccs2)C(NCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H21N3OS/c1-13(2)12-22-17-7-5-4-6-15(17)10-19-14(3)16-11-21-8-9-23-18(21)20-16/h4-9,11,14,19H,1,10,12H2,2-3H3
• InChIKey: ZBZKHDWYSGIWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (1-imidazo[2,1-b][1,3]thiazol-6-ylethyl){2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6248689
• LogD (pH = 7.4): 3.225084
• Log P: 3.5432487
• 摩尔折射率: 105.2526 cm^3
• 极化性: 36.408463 Å^3
• 极化表面积: 38.56 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.05
• 极化表面积: 38.56 Å^2
• 可自由旋转的化学键: 7