1-[3-(dimethylamino)phenyl]-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 595386
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1CC)CN(C(=O)Nc1cc(N(C)C)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-5-14-17-13(18-22-14)10-20(4)15(21)16-11-7-6-8-12(9-11)19(2)3/h6-9H,5,10H2,1-4H3,(H,16,21)
• InChIKey: JFBAXRCMVYQPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)phenyl]-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-[3-(dimethylamino)phenyl]-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• 别名: N'-[3-(dimethylamino)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.278932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5585694
• LogD (pH = 7.4): 2.5797544
• Log P: 2.5800316
• 摩尔折射率: 87.6267 cm^3
• 极化性: 31.345072 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.82
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5