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

• ChemBase编号: 611194
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc2c(OC(C2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c1-3-23(11-17-21-18(26-22-17)13-5-4-6-13)19(24)20-15-7-8-16-14(10-15)9-12(2)25-16/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,20,24)
• InChIKey: RZRBVTJGJWOQEL-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-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.947703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4601758
• LogD (pH = 7.4): 3.4601755
• Log P: 3.4601758
• 摩尔折射率: 99.5116 cm^3
• 极化性: 36.718216 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: 2.48
• LOG S: -3.92
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5