3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(8-methylquinolin-5-yl)urea

• ChemBase编号: 497076
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1=C(CC(O1)CNC(=O)Nc1c2c(nccc2)c(cc1)C)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C17H20N4O2/c1-3-12-9-13(23-21-12)10-19-17(22)20-15-7-6-11(2)16-14(15)5-4-8-18-16/h4-8,13H,3,9-10H2,1-2H3,(H2,19,20,22)
• InChIKey: WJGYEYOIAWHWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(8-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(8-methylquinolin-5-yl)urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(8-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.985346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7609289
• LogD (pH = 7.4): 2.7925887
• Log P: 2.7930028
• 摩尔折射率: 88.4241 cm^3
• 极化性: 34.618996 Å^3
• 极化表面积: 75.61 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: 2
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4