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

• ChemBase编号: 620240
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H24FNO2/c1-20(2,24)12-11-15-5-4-6-17(13-15)19(23)22(3)14-16-7-9-18(21)10-8-16/h4-10,13,24H,11-12,14H2,1-3H3
• InChIKey: USHJOPSCGLKNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-(4-fluorobenzyl)-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): 3.801445
• LogD (pH = 7.4): 3.801445
• Log P: 3.801445
• 摩尔折射率: 94.9877 cm^3
• 极化性: 35.832657 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: 2.62
• LOG S: -3.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6