6-methoxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 673793
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(n2nccc2)C1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C17H18N4O2/c1-23-15-3-4-16-12(8-15)7-13(17(22)19-16)9-20-10-14(11-20)21-6-2-5-18-21/h2-8,14H,9-11H2,1H3,(H,19,22)
• InChIKey: CPMBSIRTDKXKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2911924
• LogD (pH = 7.4): 1.3229063
• Log P: 1.38082
• 摩尔折射率: 100.2946 cm^3
• 极化性: 33.156418 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.73
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4