6-ethoxy-3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 545996
• 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(Cc1noc(c1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C18H21N3O3/c1-4-23-16-5-6-17-13(9-16)8-14(18(22)19-17)10-21(3)11-15-7-12(2)24-20-15/h5-9H,4,10-11H2,1-3H3,(H,19,22)
• InChIKey: SYSDUEUFAYWZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-ethoxy-3-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.06522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9288169
• LogD (pH = 7.4): 1.935728
• Log P: 1.9898566
• 摩尔折射率: 95.0317 cm^3
• 极化性: 34.904156 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: 2.34
• LOG S: -3.59
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6