N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 408819
• 分子式: C14H14FNO3
• 平均质量: 263.2642632
• 单一同位素质量: 263.09577153
• SMILES: c1(oc(cc1)COC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO3/c1-18-9-12-5-6-13(19-12)14(17)16-8-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3,(H,16,17)
• InChIKey: ADUIBXADFYPGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-(3-fluorobenzyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.817149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7707617
• LogD (pH = 7.4): 1.7707616
• Log P: 1.7707617
• 摩尔折射率: 68.6976 cm^3
• 极化性: 25.562857 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: 2.0
• LOG S: -2.83
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5