5-(5-fluoro-2-methoxyphenyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 595906
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: c1(oc(C(=O)NC)cc1)c1c(ccc(c1)F)OC
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cc(F)ccc1OC
• InChI: InChI=1S/C13H12FNO3/c1-15-13(16)12-6-5-11(18-12)9-7-8(14)3-4-10(9)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: OIMOGVGHRNGKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-methoxyphenyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(5-fluoro-2-methoxyphenyl)-N-methylfuran-2-carboxamide
• 别名: 5-(5-fluoro-2-methoxyphenyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.329705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.660066
• LogD (pH = 7.4): 1.6600659
• Log P: 1.660066
• 摩尔折射率: 64.1173 cm^3
• 极化性: 25.028008 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.55
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3