3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-methylquinolin-5-yl)urea

• ChemBase编号: 467173
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1c2c(nc(cc2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-10-16-17(21-12)7-4-8-18(16)22-19(24)20-11-5-6-15-13(2)23-25-14(15)3/h4,7-10H,5-6,11H2,1-3H3,(H2,20,22,24)
• InChIKey: CHPCJNBANBUNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(2-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.838655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.455274
• LogD (pH = 7.4): 2.5420592
• Log P: 2.5432913
• 摩尔折射率: 98.159 cm^3
• 极化性: 37.502396 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.89
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5