N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 700488
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(c(OC)ccc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-20(2)13-21(20,15-8-10-16(22)11-9-15)19(24)23-12-14-6-5-7-17(25-3)18(14)26-4/h5-11H,12-13H2,1-4H3,(H,23,24)
• InChIKey: GUURZQUNGSHWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.551132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8019009
• LogD (pH = 7.4): 3.8019009
• Log P: 3.8019009
• 摩尔折射率: 98.1369 cm^3
• 极化性: 37.981865 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.85
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6