6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 5500
• 分子式: C18H22ClNO2
• 平均质量: 319.82578
• 单一同位素质量: 319.13390663
• SMILES: C1(CCCCC1)Oc1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
• Canonical SMILES: CCCc1c(=O)[nH]c2c(c1OC1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
• InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-chloro-4-(cyclohexyloxy)-3-propyl-1H-quinolin-2-one
• 别名: 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE

登记号

• PubChem SID: 99444338; 160968928
• PubChem CID: 448724

理论计算性质

JChem

• Acid pKa: 12.802966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.644426
• LogD (pH = 7.4): 4.6444244
• Log P: 4.644426
• 摩尔折射率: 91.3008 cm^3
• 极化性: 34.541615 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.18
• LOG S: -4.76
• 溶解度: 5.59e-03 g/l

详细说明

DrugBank - DB07867

Drug information: experimental