3-chloro-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 845576
• 分子式: C14H17ClN2OS
• 平均质量: 296.81558
• 单一同位素质量: 296.07501185
• SMILES: n1c(c(sc1)CCN(Cc1c(cc(cc1)O)Cl)C)C
• Canonical SMILES: CN(Cc1ccc(cc1Cl)O)CCc1scnc1C
• InChI: InChI=1S/C14H17ClN2OS/c1-10-14(19-9-16-10)5-6-17(2)8-11-3-4-12(18)7-13(11)15/h3-4,7,9,18H,5-6,8H2,1-2H3
• InChIKey: PAIHKHLWYMMBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 3-chloro-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenol
• 别名: 3-chloro-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.826702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7323934
• LogD (pH = 7.4): 2.4707775
• Log P: 2.8007638
• 摩尔折射率: 80.4484 cm^3
• 极化性: 30.750542 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5