6-fluoro-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 682744
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c2c3c([nH]c(=O)c2)ccc(c3)F)nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H23FN4O2/c1-2-7-25-8-5-13(6-9-25)10-18-23-20(27-24-18)16-12-19(26)22-17-4-3-14(21)11-15(16)17/h3-4,11-13H,2,5-10H2,1H3,(H,22,26)
• InChIKey: ZAVGMHYQWPGVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-quinolin-2-one
• 别名: 6-fluoro-4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.592333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14966139
• LogD (pH = 7.4): 1.5922174
• Log P: 3.6082218
• 摩尔折射率: 113.34 cm^3
• 极化性: 37.831337 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5