N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 595482
• 分子式: C18H15F2NO3
• 平均质量: 331.3134064
• 单一同位素质量: 331.10199979
• SMILES: c1(c(c(CNC(=O)c2cc3cc(oc3cc2)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H15F2NO3/c1-10-7-13-8-11(3-5-14(13)24-10)18(22)21-9-12-4-6-15(23-2)17(20)16(12)19/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: SUCWFXCICAZWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.695002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2584524
• LogD (pH = 7.4): 3.2584527
• Log P: 3.2584527
• 摩尔折射率: 85.5325 cm^3
• 极化性: 32.60759 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.85
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4