[7-fluoro-5-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 832696
• 分子式: C20H18F2N2O
• 平均质量: 340.3665264
• 单一同位素质量: 340.13871965
• SMILES: n1c2c(cc(c1c1cc3c(OC(C3)CN)c(c1)F)C)c(ccc2C)F
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C20H18F2N2O/c1-10-3-4-16(21)15-5-11(2)18(24-19(10)15)12-6-13-7-14(9-23)25-20(13)17(22)8-12/h3-6,8,14H,7,9,23H2,1-2H3
• InChIKey: UWSJLSMQYHGBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-fluoro-5-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-fluoro-5-(5-fluoro-3,8-dimethylquinolin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-fluoro-5-(5-fluoro-3,8-dimethylquinolin-2-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): 1.654231
• LogD (pH = 7.4): 2.7410963
• Log P: 4.6212234
• 摩尔折射率: 92.6515 cm^3
• 极化性: 37.63805 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: 3.75
• LOG S: -3.88
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2