3-ethyl-1-(3-methoxy-4-methylphenyl)-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 613298
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1CCC)CN(C(=O)Nc1cc(c(cc1)C)OC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1ccc(c(c1)OC)C)CC
• InChI: InChI=1S/C17H24N4O3/c1-5-7-16-19-15(20-24-16)11-21(6-2)17(22)18-13-9-8-12(3)14(10-13)23-4/h8-10H,5-7,11H2,1-4H3,(H,18,22)
• InChIKey: LBSFLXGMTTVROW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.343839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4513736
• LogD (pH = 7.4): 3.451373
• Log P: 3.4513736
• 摩尔折射率: 94.0521 cm^3
• 极化性: 34.490067 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7