6-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)quinolin-4-ol

• ChemBase编号: 636513
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: c12c(nc(cc1O)CN1Cc3c(CC1)nccc3)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C18H16FN3O/c19-13-3-4-17-15(8-13)18(23)9-14(21-17)11-22-7-5-16-12(10-22)2-1-6-20-16/h1-4,6,8-9H,5,7,10-11H2,(H,21,23)
• InChIKey: ZVIBUILMTZHHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)quinolin-4-ol
• IUPAC传统名: 2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-6-fluoroquinolin-4-ol
• 别名: 2-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylmethyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.941695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9008721
• LogD (pH = 7.4): 2.5474913
• Log P: 2.5694184
• 摩尔折射率: 85.3846 cm^3
• 极化性: 33.96918 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.31
• LOG S: -1.12
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2