[7-(2,5-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 833498
• 分子式: C17H18FNO3
• 平均质量: 303.3281232
• 单一同位素质量: 303.12707166
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(OC)ccc1OC
• InChI: InChI=1S/C17H18FNO3/c1-20-12-3-4-16(21-2)14(8-12)15-7-11(18)5-10-6-13(9-19)22-17(10)15/h3-5,7-8,13H,6,9,19H2,1-2H3
• InChIKey: LWGMIKVAAADCSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37265977
• LogD (pH = 7.4): 0.71267045
• Log P: 2.5928311
• 摩尔折射率: 81.7298 cm^3
• 极化性: 32.88059 Å^3
• 极化表面积: 53.71 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.25
• 极化表面积: 53.71 Å^2
• 可自由旋转的化学键: 4