3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 343076
• 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)ccc(c2)OC)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H22N4O2/c1-4-22(12-17-19-7-8-21(17)2)11-14-9-13-5-6-15(24-3)10-16(13)20-18(14)23/h5-10H,4,11-12H2,1-3H3,(H,20,23)
• InChIKey: DOLXNDHOTOGMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2824441
• LogD (pH = 7.4): 1.4199334
• Log P: 1.5226505
• 摩尔折射率: 96.1407 cm^3
• 极化性: 35.726852 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6