3-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 712300
• 分子式: C18H18ClN3O
• 平均质量: 327.80802
• 单一同位素质量: 327.11383989
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H18ClN3O/c1-21(11-13-7-8-17(19)20-10-13)12-15-9-14-5-3-4-6-16(14)22(2)18(15)23/h3-10H,11-12H2,1-2H3
• InChIKey: AQNDYPMFBDAQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-methylquinolin-2-one
• 别名: 3-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49095115
• LogD (pH = 7.4): 2.1784809
• Log P: 2.6157568
• 摩尔折射率: 94.5755 cm^3
• 极化性: 35.660576 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4