(2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 735377
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncnc1)c1c(CNC(=O)[C@@H](C2CCCCC2)O)cccc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H22N4O2/c22-16(13-6-2-1-3-7-13)17(23)19-10-14-8-4-5-9-15(14)21-12-18-11-20-21/h4-5,8-9,11-13,16,22H,1-3,6-7,10H2,(H,19,23)/t16-/m1/s1
• InChIKey: OWOHLZABJORNKS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.897804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.826054
• LogD (pH = 7.4): 1.8261486
• Log P: 1.8261513
• 摩尔折射率: 88.7035 cm^3
• 极化性: 34.192085 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.25
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5