5-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 514314
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: o1c(C(=O)NCCOC)ccc1c1cc(c(cc1)OC)F
• Canonical SMILES: COCCNC(=O)c1ccc(o1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C15H16FNO4/c1-19-8-7-17-15(18)14-6-5-12(21-14)10-3-4-13(20-2)11(16)9-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: MOKJMWGNLTUFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: 5-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.528477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6130905
• LogD (pH = 7.4): 1.6130904
• Log P: 1.6130905
• 摩尔折射率: 75.1608 cm^3
• 极化性: 29.412624 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.89
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 6