5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 625768
• 分子式: C15H14FNO3
• 平均质量: 275.2749632
• 单一同位素质量: 275.09577153
• SMILES: o1c(C(=O)NCC=C)ccc1c1cc(c(cc1)F)CO
• Canonical SMILES: C=CCNC(=O)c1ccc(o1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C15H14FNO3/c1-2-7-17-15(19)14-6-5-13(20-14)10-3-4-12(16)11(8-10)9-18/h2-6,8,18H,1,7,9H2,(H,17,19)
• InChIKey: AIJDTZZPWIVHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-[4-fluoro-3-(hydroxymethyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.178215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7816373
• LogD (pH = 7.4): 1.7816372
• Log P: 1.7816373
• 摩尔折射率: 73.6327 cm^3
• 极化性: 28.383888 Å^3
• 极化表面积: 62.47 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: 2
• Log P: 1.6
• LOG S: -2.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5