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

• ChemBase编号: 654184
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc2c(OC(C2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H22N4O3/c1-4-15-19-20-16(24-15)10-21(5-2)17(22)18-13-6-7-14-12(9-13)8-11(3)23-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,22)
• InChIKey: UOBNPVFWPXZWMA-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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.9442425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5830429
• LogD (pH = 7.4): 1.5830427
• Log P: 1.5830429
• 摩尔折射率: 92.2641 cm^3
• 极化性: 33.76935 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5