1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase编号: 332775
• 分子式: C14H16N4O6
• 平均质量: 336.30004
• 单一同位素质量: 336.10698425
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc2c(cc1OC)OCO2
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H16N4O6/c1-8-13(18-24-17-8)21-4-3-15-14(19)16-9-5-11-12(23-7-22-11)6-10(9)20-2/h5-6H,3-4,7H2,1-2H3,(H2,15,16,19)
• InChIKey: UNSVZTDLWNGYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC传统名: 1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• 别名: N-(6-methoxy-1,3-benzodioxol-5-yl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

JChem

• 摩尔折射率: 82.5523 cm^3
• 极化性: 30.564981 Å^3
• 极化表面积: 116.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.975476
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5253714
• LogD (pH = 7.4): 0.5253605
• Log P: 0.5253715

Provided by Chembridge

• 极化表面积: 116.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.01