3-(dimethyl-1,2-oxazol-4-yl)-1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 501852
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(NC(=O)N(Cc2ncccc2)CCOC)c(onc1C)C
• Canonical SMILES: COCCN(C(=O)Nc1c(C)noc1C)Cc1ccccn1
• InChI: InChI=1S/C15H20N4O3/c1-11-14(12(2)22-18-11)17-15(20)19(8-9-21-3)10-13-6-4-5-7-16-13/h4-7H,8-10H2,1-3H3,(H,17,20)
• InChIKey: NURIWUZPNLRKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(3,5-dimethylisoxazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.689294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54388756
• LogD (pH = 7.4): 0.5610978
• Log P: 0.5615367
• 摩尔折射率: 83.5513 cm^3
• 极化性: 30.81645 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.46
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6