N-[(2,5-difluorophenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 636853
• 分子式: C18H15F2NO2
• 平均质量: 315.3140064
• 单一同位素质量: 315.10708517
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C18H15F2NO2/c1-10-3-6-16-14(7-10)11(2)17(23-16)18(22)21-9-12-8-13(19)4-5-15(12)20/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: SLJXWGPQTMTFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-(2,5-difluorobenzyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.925927
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.1634064
• LogD (pH = 7.4): 4.1634064
• Log P: 4.1634064
• 摩尔折射率: 83.8795 cm^3
• 极化性: 31.834085 Å^3
• 极化表面积: 42.24 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: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.79
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 3