3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 629119
• 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)OC)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O)CC
• InChI: InChI=1S/C19H27N3O2/c1-4-22(5-2)16-8-9-21(13-16)12-15-10-14-11-17(24-3)6-7-18(14)20-19(15)23/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,20,23)
• InChIKey: OEVUYFPXSCZCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6844721
• LogD (pH = 7.4): -0.6450372
• Log P: 1.9434593
• 摩尔折射率: 99.6839 cm^3
• 极化性: 37.569008 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