4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 404265
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCSc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,23)11-10-15-6-8-16(9-7-15)18(22)21-13-14-24-17-5-3-4-12-20-17/h3-9,12,23H,10-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: ZROIFPXDCIXTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(2-pyridinylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.975618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2540603
• LogD (pH = 7.4): 3.2575865
• Log P: 3.2576318
• 摩尔折射率: 100.4697 cm^3
• 极化性: 38.347404 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8