2-methyl-4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}pentan-2-ol

• ChemBase编号: 665803
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: n1c(csc1CCNC(CC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(CC(O)(C)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H24N2OS/c1-13(11-17(2,3)20)18-10-9-16-19-15(12-21-16)14-7-5-4-6-8-14/h4-8,12-13,18,20H,9-11H2,1-3H3
• InChIKey: DWWULUJEGQKMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16175066
• LogD (pH = 7.4): 0.9002919
• Log P: 3.0172267
• 摩尔折射率: 87.9385 cm^3
• 极化性: 35.870205 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.86
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7