3-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 475921
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C19H21N3O3/c1-22(11-15-8-18(25-21-15)12-3-4-12)10-14-7-13-5-6-16(24-2)9-17(13)20-19(14)23/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,23)
• InChIKey: CRBUWLRSQJUXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9772196
• LogD (pH = 7.4): 2.000254
• Log P: 2.056818
• 摩尔折射率: 97.4765 cm^3
• 极化性: 36.01787 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: 2.68
• LOG S: -3.96
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6