[7-(2,4-difluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 748920
• 分子式: C16H15F2NO
• 平均质量: 275.2932064
• 单一同位素质量: 275.11217055
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(cc(cc1)F)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1F)F
• InChI: InChI=1S/C16H15F2NO/c1-9-4-10-6-12(8-19)20-16(10)14(5-9)13-3-2-11(17)7-15(13)18/h2-5,7,12H,6,8,19H2,1H3
• InChIKey: ZARDOWQPVOKLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2,4-difluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(2,4-difluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(2,4-difluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.598806
• LogD (pH = 7.4): 1.6841359
• Log P: 3.564297
• 摩尔折射率: 74.061 cm^3
• 极化性: 29.258993 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.21
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 2