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

• ChemBase编号: 607550
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc2c(C(=O)OC2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)COC2=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H18N4O4/c1-3-13-18-19-14(24-13)8-20(4-2)16(22)17-11-5-6-12-10(7-11)9-23-15(12)21/h5-7H,3-4,8-9H2,1-2H3,(H,17,22)
• InChIKey: FFDGQJFNOJCQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.538565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8389548
• LogD (pH = 7.4): 0.8389519
• Log P: 0.83895487
• 摩尔折射率: 88.6524 cm^3
• 极化性: 32.120724 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.29
• LOG S: -3.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5