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

• ChemBase编号: 705598
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(CC)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl)CC
• InChI: InChI=1S/C17H21ClN2O3/c1-4-19(5-2)10-13-8-12-6-7-14(18)9-15(12)20(17(13)22)11-16(21)23-3/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: LGNMSNMRLKEDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-chloro-3-[(diethylamino)methyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate
• IUPAC传统名: methyl 2-{7-chloro-3-[(diethylamino)methyl]-2-oxoquinolin-1-yl}acetate
• 别名: methyl [7-chloro-3-[(diethylamino)methyl]-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9839719
• LogD (pH = 7.4): 0.6005703
• Log P: 2.2262723
• 摩尔折射率: 91.4094 cm^3
• 极化性: 35.055145 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.84
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3