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

• ChemBase编号: 710796
• 分子式: C15H19ClN4O4
• 平均质量: 354.78876
• 单一同位素质量: 354.10948279
• SMILES: n1c(noc1COC)CNC(=O)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCc1noc(n1)COC
• InChI: InChI=1S/C15H19ClN4O4/c1-3-7-23-14-10(16)5-4-6-11(14)18-15(21)17-8-12-19-13(9-22-2)24-20-12/h4-6H,3,7-9H2,1-2H3,(H2,17,18,21)
• InChIKey: DTHAIRYMTMLKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.798165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.474598
• LogD (pH = 7.4): 2.4745812
• Log P: 2.474598
• 摩尔折射率: 90.6685 cm^3
• 极化性: 33.65981 Å^3

Provided by Chembridge

• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.02