7-fluoro-3-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 689361
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)17-8-15(21-24-17)10-22(3)9-13-6-12-4-5-14(19)7-16(12)20-18(13)23/h4-8,11H,9-10H2,1-3H3,(H,20,23)
• InChIKey: UQUUMXWOCZDHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7527143
• LogD (pH = 7.4): 2.7658587
• Log P: 2.8209171
• 摩尔折射率: 93.0319 cm^3
• 极化性: 33.89957 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5