5-(2-fluoro-5-methoxyphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 456848
• 分子式: C15H14FNO3
• 平均质量: 275.2749632
• 单一同位素质量: 275.09577153
• SMILES: c1(oc(C(=O)NCC=C)cc1)c1c(ccc(c1)OC)F
• Canonical SMILES: C=CCNC(=O)c1ccc(o1)c1cc(OC)ccc1F
• InChI: InChI=1S/C15H14FNO3/c1-3-8-17-15(18)14-7-6-13(20-14)11-9-10(19-2)4-5-12(11)16/h3-7,9H,1,8H2,2H3,(H,17,18)
• InChIKey: JKNUMYOFMAKQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-5-methoxyphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(2-fluoro-5-methoxyphenyl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-(2-fluoro-5-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.3985815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3913157
• LogD (pH = 7.4): 2.3913157
• Log P: 2.3913157
• 摩尔折射率: 73.28 cm^3
• 极化性: 28.45339 Å^3
• 极化表面积: 51.47 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: 3.2
• LOG S: -3.94
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5