3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-oxoazepan-3-yl)benzamide

• ChemBase编号: 359878
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(NC1C(=O)NCCCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2,23)10-9-13-6-5-7-14(12-13)16(21)20-15-8-3-4-11-19-17(15)22/h5-7,12,15,23H,3-4,8,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FJCDVAQUCCMGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-oxoazepan-3-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-oxoazepan-3-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-oxoazepan-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.350958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4082472
• LogD (pH = 7.4): 1.4082469
• Log P: 1.4082472
• 摩尔折射率: 86.2287 cm^3
• 极化性: 33.418457 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: 0.6
• LOG S: -2.01
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4