1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 353484
• 分子式: C14H14F2N4O5
• 平均质量: 356.2815664
• 单一同位素质量: 356.09322601
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)NCc1nc(on1)CCOC)(F)F
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C14H14F2N4O5/c1-22-5-4-12-19-11(20-25-12)7-17-13(21)18-8-2-3-9-10(6-8)24-14(15,16)23-9/h2-3,6H,4-5,7H2,1H3,(H2,17,18,21)
• InChIKey: SLGIEBMBYFTWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5966523
• LogD (pH = 7.4): 2.596652
• Log P: 2.5966523
• 摩尔折射率: 78.6641 cm^3
• 极化性: 29.545885 Å^3
• 极化表面积: 107.74 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: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 6