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

• ChemBase编号: 577140
• 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(CC1CN(CC1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1CCN(C1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-17-5-6-18-15(10-17)9-16(19(23)20-18)13-22(3)12-14-7-8-21(2)11-14/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: ZNQOMJHTNZMCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6429563
• LogD (pH = 7.4): -1.0283209
• Log P: 1.7041998
• 摩尔折射率: 99.9189 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: 2.27
• LOG S: -3.54
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6