4-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}quinolin-2-ol

• ChemBase编号: 835905
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H17N3O3S/c1-12-8-18(22)20-17-3-2-15(9-16(12)17)25(23,24)21-10-14(11-21)13-4-6-19-7-5-13/h2-9,14H,10-11H2,1H3,(H,20,22)
• InChIKey: SQFFXQPCGPLGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}quinolin-2-ol
• IUPAC传统名: 4-methyl-6-[3-(pyridin-4-yl)azetidin-1-ylsulfonyl]quinolin-2-ol
• 别名: 4-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]sulfonyl}-2-quinolinol

理论计算性质

JChem

• Acid pKa: 11.203522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1579697
• LogD (pH = 7.4): 2.2707148
• Log P: 2.272487
• 摩尔折射率: 94.5171 cm^3
• 极化性: 38.070564 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.17
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 2