2-fluoro-N-({4-hydroxy-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-yl}methyl)benzamide

• ChemBase编号: 589878
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: n1c(coc1C)CN1CCC(CNC(=O)c2c(F)cccc2)(O)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(CC1)(O)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-14-22-15(12-26-14)11-23-9-4-7-19(25,8-10-23)13-21-18(24)16-5-2-3-6-17(16)20/h2-3,5-6,12,25H,4,7-11,13H2,1H3,(H,21,24)
• InChIKey: PKPNTFSWTSTTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({4-hydroxy-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({4-hydroxy-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-yl}methyl)benzamide
• 别名: 2-fluoro-N-({4-hydroxy-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-azepanyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.196059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99157023
• LogD (pH = 7.4): 0.5700772
• Log P: 0.83900076
• 摩尔折射率: 95.7676 cm^3
• 极化性: 36.366177 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.9
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5