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

• ChemBase编号: 603191
• 分子式: C18H15FN2O
• 平均质量: 294.3229032
• 单一同位素质量: 294.11684133
• SMILES: c12c(c3cc4c(nc3)cccc4)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H15FN2O/c19-14-6-12-7-15(9-20)22-18(12)16(8-14)13-5-11-3-1-2-4-17(11)21-10-13/h1-6,8,10,15H,7,9,20H2
• InChIKey: LWNMFLXZULQSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.090082526
• LogD (pH = 7.4): 1.1855369
• Log P: 3.0658283
• 摩尔折射率: 82.7247 cm^3
• 极化性: 34.511467 Å^3
• 极化表面积: 48.14 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.41
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2