1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 466318
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C16H18N2O2/c1-3-12-9-13(20-17-12)10-18-11(2)8-16(19)14-6-4-5-7-15(14)18/h4-8,13H,3,9-10H2,1-2H3
• InChIKey: NSCVLBHAHIDGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.069162
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9963853
• LogD (pH = 7.4): 3.008617
• Log P: 3.008775
• 摩尔折射率: 80.0398 cm^3
• 极化性: 29.649336 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.72
• 极化表面积: 43.59 Å^2
• 可自由旋转的化学键: 3