2-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 577649
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H18FN3O2/c21-16-7-3-6-15-18(25)9-14(23-19(15)16)11-24-10-13-5-2-1-4-12(13)8-17(24)20(22)26/h1-7,9,17H,8,10-11H2,(H2,22,26)(H,23,25)
• InChIKey: PCYSKAZMVNUKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.965624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.563792
• LogD (pH = 7.4): 2.6379945
• Log P: 2.6402643
• 摩尔折射率: 95.7714 cm^3
• 极化性: 37.9985 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.72
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3