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

• ChemBase编号: 505847
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(scc1CNCc1cc(c(cc1)OCC=C(C)C)OC)N
• Canonical SMILES: COc1cc(CNCc2csc(n2)N)ccc1OCC=C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12(2)6-7-22-15-5-4-13(8-16(15)21-3)9-19-10-14-11-23-17(18)20-14/h4-6,8,11,19H,7,9-10H2,1-3H3,(H2,18,20)
• InChIKey: YDWQUMAPJBLURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}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): 0.96989423
• LogD (pH = 7.4): 2.5738497
• Log P: 2.8975601
• 摩尔折射率: 94.8231 cm^3
• 极化性: 36.192997 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: 2.12
• LOG S: -2.43
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 8