N-[1-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 541954
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: C(=O)(N(C(c1ccc(cc1)F)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(N(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C21H26FNO2/c1-15(17-8-10-19(22)11-9-17)23(4)20(24)18-7-5-6-16(14-18)12-13-21(2,3)25/h5-11,14-15,25H,12-13H2,1-4H3
• InChIKey: YMRZJQFRBDBSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.21802
• LogD (pH = 7.4): 4.21802
• Log P: 4.21802
• 摩尔折射率: 99.4065 cm^3
• 极化性: 37.67267 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6