7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 685832
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1cc2ccc(cc2[nH]c1=O)Cl)CC
• InChI: InChI=1S/C18H24ClN3O/c1-3-22(4-2)16-7-8-21(12-16)11-14-9-13-5-6-15(19)10-17(13)20-18(14)23/h5-6,9-10,16H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: GLVDJOZMNPTJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92623484
• LogD (pH = 7.4): 0.11594202
• Log P: 2.7051752
• 摩尔折射率: 98.0255 cm^3
• 极化性: 36.910378 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.63
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5