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

• ChemBase编号: 724459
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCOc1nonc1C
• InChI: InChI=1S/C15H18N4O4/c1-9-7-11-8-12(3-4-13(11)22-9)17-15(20)16-5-6-21-14-10(2)18-23-19-14/h3-4,8-9H,5-7H2,1-2H3,(H2,16,17,20)
• InChIKey: ZYXPBRUCFJOBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-(2-methyl-2,3-dihydro-1-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: 14.169739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3586016
• LogD (pH = 7.4): 1.3586015
• Log P: 1.3586016
• 摩尔折射率: 84.5138 cm^3
• 极化性: 30.838219 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: 1.63
• LOG S: -2.91
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 5