2-[2-(2-fluoro-5-methoxyphenyl)phenoxy]propanamide

• ChemBase编号: 852021
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: c1(c2c(OC(C(=O)N)C)cccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccccc1OC(C(=O)N)C)F
• InChI: InChI=1S/C16H16FNO3/c1-10(16(18)19)21-15-6-4-3-5-12(15)13-9-11(20-2)7-8-14(13)17/h3-10H,1-2H3,(H2,18,19)
• InChIKey: DJMJFKBLPKHWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluoro-5-methoxyphenyl)phenoxy]propanamide
• IUPAC传统名: 2-[2-(2-fluoro-5-methoxyphenyl)phenoxy]propanamide
• 别名: 2-[(2'-fluoro-5'-methoxybiphenyl-2-yl)oxy]propanamide

理论计算性质

JChem

• Acid pKa: 14.787109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6876354
• LogD (pH = 7.4): 2.6876354
• Log P: 2.6876354
• 摩尔折射率: 76.7377 cm^3
• 极化性: 30.855312 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.84
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5