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

• ChemBase编号: 725654
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CC1N(CCC1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1CCCN1C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-17-7-8-18-14(11-17)10-15(19(23)20-18)12-21(2)13-16-6-5-9-22(16)3/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3,(H,20,23)
• InChIKey: MGQFUKIASVXNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.580502
• LogD (pH = 7.4): -0.1553663
• Log P: 2.104014
• 摩尔折射率: 99.5799 cm^3
• 极化性: 37.568848 Å^3
• 极化表面积: 44.81 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: 2.49
• LOG S: -3.73
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6