(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 758805
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12nc(cn1ccs2)C(NCc1cc(c(cc1)OCC=C(C)C)OC)C
• Canonical SMILES: COc1cc(CNC(c2cn3c(n2)scc3)C)ccc1OCC=C(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-14(2)7-9-25-18-6-5-16(11-19(18)24-4)12-21-15(3)17-13-23-8-10-26-20(23)22-17/h5-8,10-11,13,15,21H,9,12H2,1-4H3
• InChIKey: ARZLASQSPADDFH-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)({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (1-imidazo[2,1-b][1,3]thiazol-6-ylethyl){3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5376546
• LogD (pH = 7.4): 3.2437017
• Log P: 3.7722123
• 摩尔折射率: 117.3893 cm^3
• 极化性: 40.767723 Å^3
• 极化表面积: 47.79 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.6
• 极化表面积: 47.79 Å^2
• 可自由旋转的化学键: 8