3-(dimethyl-1,2-oxazol-4-yl)-1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea

• ChemBase编号: 503662
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(onc1C)C)NC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C19H20N4O4/c1-12-17(13(2)27-23-12)22-19(24)21-11-14-7-6-10-20-18(14)26-16-9-5-4-8-15(16)25-3/h4-10H,11H2,1-3H3,(H2,21,22,24)
• InChIKey: AWJXFYDGVCPHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.783621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.240365
• LogD (pH = 7.4): 2.2402663
• Log P: 2.2404377
• 摩尔折射率: 101.1508 cm^3
• 极化性: 37.439087 Å^3
• 极化表面积: 98.51 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: 2
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6