2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

• ChemBase编号: 514150
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H18N4O4/c1-14-6-19(25)17-4-2-3-5-18(17)24(14)9-20(26)23(7-15-10-27-12-21-15)8-16-11-28-13-22-16/h2-6,10-13H,7-9H2,1H3
• InChIKey: FGUSCORCDPYVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-4-oxoquinolin-1-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• 别名: 2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.961042
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6019976
• LogD (pH = 7.4): 0.60200065
• Log P: 0.60200065
• 摩尔折射率: 102.3724 cm^3
• 极化性: 37.6895 Å^3
• 极化表面积: 92.68 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: 0
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 6