1-(5-chloro-2-methoxyphenyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 476149
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H17ClN4O4/c1-21-6-5-12-18-13(23-19-12)8-16-14(20)17-10-7-9(15)3-4-11(10)22-2/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,20)
• InChIKey: RIJCSVAIUWHSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(5-chloro-2-methoxyphenyl)-N'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.781698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8223851
• LogD (pH = 7.4): 1.8223679
• Log P: 1.8223853
• 摩尔折射率: 86.0953 cm^3
• 极化性: 31.741844 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7