3-(3-hydroxy-3-methylbutyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]benzamide

• ChemBase编号: 380710
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(NC(Cc1scnc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC(O)(C)C)Cc1cncs1
• InChI: InChI=1S/C18H24N2O2S/c1-13(9-16-11-19-12-23-16)20-17(21)15-6-4-5-14(10-15)7-8-18(2,3)22/h4-6,10-13,22H,7-9H2,1-3H3,(H,20,21)
• InChIKey: JFBUHXRYAAXZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.946679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9314373
• LogD (pH = 7.4): 2.9315343
• Log P: 2.9315355
• 摩尔折射率: 94.1513 cm^3
• 极化性: 35.805542 Å^3
• 极化表面积: 62.22 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: 1.8
• LOG S: -3.16
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7