1-(1,3-dihydro-2-benzofuran-5-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase编号: 371349
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCOc1nonc1C
• InChI: InChI=1S/C14H16N4O4/c1-9-13(18-22-17-9)21-5-4-15-14(19)16-12-3-2-10-7-20-8-11(10)6-12/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,19)
• InChIKey: KEDBINUKLKOFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68681335
• LogD (pH = 7.4): 0.68681294
• Log P: 0.68681335
• 摩尔折射率: 80.4439 cm^3
• 极化性: 29.092058 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.38
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 5