3-[(diethylamino)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 396702
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)CC
• InChI: InChI=1S/C15H20N2O2/c1-4-17(5-2)10-12-8-11-9-13(19-3)6-7-14(11)16-15(12)18/h6-9H,4-5,10H2,1-3H3,(H,16,18)
• InChIKey: IWVQKYWMPIYCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2295176
• LogD (pH = 7.4): 0.35898745
• Log P: 1.9766128
• 摩尔折射率: 79.0982 cm^3
• 极化性: 29.401606 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.27
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5