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

• ChemBase编号: 573984
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: C1(CC1)(C(=O)NCCCc1c(OC)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO2/c1-24-18-7-3-2-5-15(18)6-4-14-22-19(23)20(12-13-20)16-8-10-17(21)11-9-16/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,22,23)
• InChIKey: PUUBTRDSEWICAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.105736
• LogD (pH = 7.4): 4.105736
• Log P: 4.105736
• 摩尔折射率: 92.006 cm^3
• 极化性: 35.456093 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.59
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7