{5-fluoro-7-[2-(piperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 427641
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c(N2CCNCC2)cccc1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccccc1N1CCNCC1)F
• InChI: InChI=1S/C19H22FN3O/c20-14-9-13-10-15(12-21)24-19(13)17(11-14)16-3-1-2-4-18(16)23-7-5-22-6-8-23/h1-4,9,11,15,22H,5-8,10,12,21H2
• InChIKey: FCENFWOVUNRAIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4800854
• LogD (pH = 7.4): -0.8647222
• Log P: 2.4802892
• 摩尔折射率: 93.9874 cm^3
• 极化性: 37.154114 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.92
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3