1-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 595916
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C1(CC1)(C(=O)NCC(COc1ccc(cc1)C)O)c1ccc(cc1)F
• Canonical SMILES: OC(CNC(=O)C1(CC1)c1ccc(cc1)F)COc1ccc(cc1)C
• InChI: InChI=1S/C20H22FNO3/c1-14-2-8-18(9-3-14)25-13-17(23)12-22-19(24)20(10-11-20)15-4-6-16(21)7-5-15/h2-9,17,23H,10-13H2,1H3,(H,22,24)
• InChIKey: QWYRYCBVURXKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.982243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3328402
• LogD (pH = 7.4): 3.3328402
• Log P: 3.3328402
• 摩尔折射率: 93.1301 cm^3
• 极化性: 36.015804 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7