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

• ChemBase编号: 510524
• 分子式: C19H17FN2O
• 平均质量: 308.3494832
• 单一同位素质量: 308.13249139
• SMILES: c1(c2c3c(nc(c2)C)cccc3)c2c(cc(c1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H17FN2O/c1-11-6-16(15-4-2-3-5-18(15)22-11)17-9-13(20)7-12-8-14(10-21)23-19(12)17/h2-7,9,14H,8,10,21H2,1H3
• InChIKey: RCELYRKIPNQSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-fluoro-7-(2-methylquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-fluoro-7-(2-methylquinolin-4-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): 0.17190939
• LogD (pH = 7.4): 1.3162296
• Log P: 3.1971984
• 摩尔折射率: 87.3162 cm^3
• 极化性: 36.276814 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: 3.12
• LOG S: -3.1
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2