2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide

• ChemBase编号: 530252
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: c1(C(=O)NC[C@H]2CC[C@H](C(=O)NC)CC2)c(F)cccc1O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C16H21FN2O3/c1-18-15(21)11-7-5-10(6-8-11)9-19-16(22)14-12(17)3-2-4-13(14)20/h2-4,10-11,20H,5-9H2,1H3,(H,18,21)(H,19,22)/t10-,11-
• InChIKey: ZYMCYOUNPWMJQC-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide
• 别名: 2-fluoro-6-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.4176803
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2852826
• LogD (pH = 7.4): 2.0013921
• Log P: 2.29046
• 摩尔折射率: 80.9342 cm^3
• 极化性: 30.5554 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.1
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4