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

• ChemBase编号: 659192
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: c12c(c3cc(CN4CCCC4)cc(c3)C)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cc(C)cc(c1)CN1CCCC1)F
• InChI: InChI=1S/C21H25FN2O/c1-14-6-15(13-24-4-2-3-5-24)8-16(7-14)20-11-18(22)9-17-10-19(12-23)25-21(17)20/h6-9,11,19H,2-5,10,12-13,23H2,1H3
• InChIKey: BSNYLJFLZBIRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5598967
• LogD (pH = 7.4): -0.12863798
• Log P: 3.7687893
• 摩尔折射率: 99.9283 cm^3
• 极化性: 39.634026 Å^3
• 极化表面积: 38.49 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: 3.11
• LOG S: -3.33
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4