8-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinolin-4-ol

• ChemBase编号: 427262
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: c12c(c3c4c(cc(c3)Cl)CC(O4)CN)cccc1c(cc(n2)C)O
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cccc2c1nc(C)cc2O
• InChI: InChI=1S/C19H17ClN2O2/c1-10-5-17(23)15-4-2-3-14(18(15)22-10)16-8-12(20)6-11-7-13(9-21)24-19(11)16/h2-6,8,13H,7,9,21H2,1H3,(H,22,23)
• InChIKey: LNUSLYJYYXZMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinolin-4-ol
• IUPAC传统名: 8-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinolin-4-ol
• 别名: 8-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.726377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38956666
• LogD (pH = 7.4): 1.4795455
• Log P: 3.2043228
• 摩尔折射率: 93.8855 cm^3
• 极化性: 39.0686 Å^3
• 极化表面积: 68.37 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.38
• 极化表面积: 68.37 Å^2
• 可自由旋转的化学键: 2