{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine

• ChemBase编号: 406066
• 分子式: C19H24ClN3O2S
• 平均质量: 393.93076
• 单一同位素质量: 393.1277757
• SMILES: c12nc(cn1ccs2)C(NCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNC(c2cn3c(n2)scc3)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C19H24ClN3O2S/c1-5-24-17-8-14(15(20)9-18(17)25-12(2)3)10-21-13(4)16-11-23-6-7-26-19(23)22-16/h6-9,11-13,21H,5,10H2,1-4H3
• InChIKey: ORTBDDROMIHUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl](1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amine

理论计算性质

Provided by Chembridge

• LOG S: -4.15
• 极化表面积: 47.79 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.61

JChem

• 摩尔折射率: 116.9919 cm^3
• 极化性: 41.05348 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5544617
• LogD (pH = 7.4): 3.9724882
• Log P: 4.1452017