[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 368251
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12c(c3nc4c(c(c3)C)cc(cc4OC)OC)ccc(c1CC(O2)CN)F
• Canonical SMILES: NCC1Oc2c(C1)c(F)ccc2c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C21H21FN2O3/c1-11-6-18(24-20-15(11)7-12(25-2)9-19(20)26-3)14-4-5-17(22)16-8-13(10-23)27-21(14)16/h4-7,9,13H,8,10,23H2,1-3H3
• InChIKey: TWHAMDBWEFHNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.684044
• LogD (pH = 7.4): 1.7696444
• Log P: 3.6497574
• 摩尔折射率: 100.3203 cm^3
• 极化性: 41.26548 Å^3
• 极化表面积: 66.6 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.17
• 极化表面积: 66.6 Å^2
• 可自由旋转的化学键: 4