2-fluoro-5-[2-(3-methoxyphenoxy)ethyl]benzamide

• ChemBase编号: 628671
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: c1(C(=O)N)c(ccc(c1)CCOc1cc(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1)OCCc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C16H16FNO3/c1-20-12-3-2-4-13(10-12)21-8-7-11-5-6-15(17)14(9-11)16(18)19/h2-6,9-10H,7-8H2,1H3,(H2,18,19)
• InChIKey: OWOMKGRCFCBXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[2-(3-methoxyphenoxy)ethyl]benzamide
• IUPAC传统名: 2-fluoro-5-[2-(3-methoxyphenoxy)ethyl]benzamide
• 别名: 2-fluoro-5-[2-(3-methoxyphenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.806167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6643798
• LogD (pH = 7.4): 2.6643813
• Log P: 2.6643798
• 摩尔折射率: 77.6468 cm^3
• 极化性: 29.240051 Å^3
• 极化表面积: 61.55 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: 2.23
• LOG S: -3.21
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 6