4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 335265
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: n1c(scc1CNCc1cc(c(c(c1)OC)OCC=C)Cl)N
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNCc1csc(n1)N
• InChI: InChI=1S/C15H18ClN3O2S/c1-3-4-21-14-12(16)5-10(6-13(14)20-2)7-18-8-11-9-22-15(17)19-11/h3,5-6,9,18H,1,4,7-8H2,2H3,(H2,17,19)
• InChIKey: SZPGSTLKFURYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: 4-({[4-(allyloxy)-3-chloro-5-methoxybenzyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.674494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0639791
• LogD (pH = 7.4): 2.6099653
• Log P: 2.8716085
• 摩尔折射率: 89.6724 cm^3
• 极化性: 34.433155 Å^3
• 极化表面积: 69.4 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: 2
• Log P: 1.74
• LOG S: -2.16
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 8