3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase编号: 829221
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c2oc(cc2ccc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1oc(c2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H22N4O3/c1-3-23(11-16-21-18(26-22-16)13-6-4-7-13)19(24)20-15-9-5-8-14-10-12(2)25-17(14)15/h5,8-10,13H,3-4,6-7,11H2,1-2H3,(H,20,24)
• InChIKey: ZHOSNXVWRYPGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(2-methyl-1-benzofuran-7-yl)urea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N'-(2-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.44094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6456685
• LogD (pH = 7.4): 3.6456308
• Log P: 3.645669
• 摩尔折射率: 99.3108 cm^3
• 极化性: 37.43873 Å^3
• 极化表面积: 84.4 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: 3.05
• LOG S: -4.39
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5