4-fluoro-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase编号: 352704
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)OC)c(cc(cc1)F)O
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(cc1O)F
• InChI: InChI=1S/C14H18FNO3/c1-19-11-5-3-10(4-6-11)16-14(18)12-7-2-9(15)8-13(12)17/h2,7-8,10-11,17H,3-6H2,1H3,(H,16,18)/t10-,11-
• InChIKey: JZZUTOFKKFDPRM-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC传统名: 4-fluoro-2-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• 别名: 4-fluoro-2-hydroxy-N-(trans-4-methoxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.196092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5837905
• LogD (pH = 7.4): 2.1830637
• Log P: 2.5923772
• 摩尔折射率: 69.6653 cm^3
• 极化性: 26.347586 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3