3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 777987
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C18H22N4O2/c1-4-22-8-7-19-17(22)12-21(2)11-14-9-13-10-15(24-3)5-6-16(13)20-18(14)23/h5-10H,4,11-12H2,1-3H3,(H,20,23)
• InChIKey: VDFINVYABXGESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 96.1407 cm^3
• 极化性: 35.726692 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.072646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50920576
• LogD (pH = 7.4): 1.4620976
• Log P: 1.5226505

Provided by Chembridge

• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.37