N-(cyclohex-1-en-1-ylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 663703
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: c1(C(C(=O)NCC2=CCCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCC1=CCCCC1)C
• InChI: InChI=1S/C17H23FN2O/c1-20(2)16(14-9-6-10-15(18)11-14)17(21)19-12-13-7-4-3-5-8-13/h6-7,9-11,16H,3-5,8,12H2,1-2H3,(H,19,21)
• InChIKey: AWRBWOSBAPDJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.756376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5324558
• LogD (pH = 7.4): 2.8302007
• Log P: 2.950675
• 摩尔折射率: 83.8839 cm^3
• 极化性: 31.993568 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5