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

• ChemBase编号: 468551
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(noc1CCOC)CNC(=O)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C16H18N4O4/c1-10-7-11-8-12(3-4-13(11)23-10)18-16(21)17-9-14-19-15(24-20-14)5-6-22-2/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,18,21)
• InChIKey: WQCXBSFMACNESB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8860723
• LogD (pH = 7.4): 1.8860717
• Log P: 1.8860723
• 摩尔折射率: 88.8181 cm^3
• 极化性: 33.3659 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.04
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6