8-methyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 773193
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)Cc1nocc1
• InChI: InChI=1S/C16H17N3O2/c1-11-4-3-5-12-8-13(16(20)17-15(11)12)9-19(2)10-14-6-7-21-18-14/h3-8H,9-10H2,1-2H3,(H,17,20)
• InChIKey: CGMOVWPUUXWFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0646976
• LogD (pH = 7.4): 2.0531178
• Log P: 2.10458
• 摩尔折射率: 83.7114 cm^3
• 极化性: 30.540344 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.8
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4