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

• ChemBase编号: 742471
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N(Cc2nc(on2)C)C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C16H18N6O3/c1-4-13-19-15(25-20-13)11-5-7-12(8-6-11)18-16(23)22(3)9-14-17-10(2)24-21-14/h5-8H,4,9H2,1-3H3,(H,18,23)
• InChIKey: FDGGXAFOBGQDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7663531
• LogD (pH = 7.4): 2.7663515
• Log P: 2.7663536
• 摩尔折射率: 103.5402 cm^3
• 极化性: 33.7212 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5