N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 844668
• 分子式: C15H15F2NO4
• 平均质量: 311.2807064
• 单一同位素质量: 311.09691441
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C15H15F2NO4/c1-20-8-10-4-6-12(22-10)15(19)18-7-9-3-5-11(21-2)14(17)13(9)16/h3-6H,7-8H2,1-2H3,(H,18,19)
• InChIKey: PJEVBAGCILCONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.751074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7557924
• LogD (pH = 7.4): 1.7557923
• Log P: 1.7557924
• 摩尔折射率: 75.3772 cm^3
• 极化性: 27.900211 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: 1.87
• LOG S: -3.07
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 6