7-chloro-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 648151
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)C
• InChI: InChI=1S/C16H17ClN4O2/c1-3-14-19-15(23-20-14)9-21(2)8-11-6-10-4-5-12(17)7-13(10)18-16(11)22/h4-7H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: UJOZSHDCTGKKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-{[[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.216371
• LogD (pH = 7.4): 2.9642644
• Log P: 2.9905217
• 摩尔折射率: 91.7496 cm^3
• 极化性: 33.413662 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: 3.02
• LOG S: -4.21
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5