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

• ChemBase编号: 679745
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C(c1nocc1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C18H21N3O3/c1-4-23-15-5-6-17-13(10-15)9-14(18(22)19-17)11-21(3)12(2)16-7-8-24-20-16/h5-10,12H,4,11H2,1-3H3,(H,19,22)
• InChIKey: UADIWXGRADZPHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.090362
• LogD (pH = 7.4): 2.2718647
• Log P: 2.3590596
• 摩尔折射率: 94.3759 cm^3
• 极化性: 34.98039 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6