6,7-dimethoxy-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 864371
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1cc2cc(CN(C(c3nocc3)C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C18H21N3O4/c1-11(14-5-6-25-20-14)21(2)10-13-7-12-8-16(23-3)17(24-4)9-15(12)19-18(13)22/h5-9,11H,10H2,1-4H3,(H,19,22)
• InChIKey: GFNOGHCBUQGOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55424
• LogD (pH = 7.4): 1.7531152
• Log P: 1.8445803
• 摩尔折射率: 96.0905 cm^3
• 极化性: 35.676662 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6