N-(2-fluoro-5-methylphenyl)-2-{[(1-hydroxycyclohexyl)methyl]amino}acetamide

• ChemBase编号: 568642
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: c1(NC(=O)CNCC2(O)CCCCC2)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CNCC1(O)CCCCC1
• InChI: InChI=1S/C16H23FN2O2/c1-12-5-6-13(17)14(9-12)19-15(20)10-18-11-16(21)7-3-2-4-8-16/h5-6,9,18,21H,2-4,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: UTUGXCJYUZUVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-{[(1-hydroxycyclohexyl)methyl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-{[(1-hydroxycyclohexyl)methyl]amino}acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-{[(1-hydroxycyclohexyl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.556757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26066008
• LogD (pH = 7.4): 1.455736
• Log P: 2.4084673
• 摩尔折射率: 81.509 cm^3
• 极化性: 30.951607 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5