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

• ChemBase编号: 403692
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(CCN(CC)CC)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl)CCN(CC)CC
• InChI: InChI=1S/C21H30ClN3O3/c1-5-23(6-2)10-11-24(7-3)14-17-12-16-8-9-18(22)13-19(16)25(21(17)27)15-20(26)28-4/h8-9,12-13H,5-7,10-11,14-15H2,1-4H3
• InChIKey: ARDNFDXBRAQFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.008877
• LogD (pH = 7.4): 0.31140256
• Log P: 2.6017246
• 摩尔折射率: 114.1771 cm^3
• 极化性: 43.935104 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -1.56
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6