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

• ChemBase编号: 663252
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: n1c(onc1C)c1ccc(NC(=O)NCCc2nc(no2)COC)cc1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C16H18N6O4/c1-10-18-15(26-21-10)11-3-5-12(6-4-11)19-16(23)17-8-7-14-20-13(9-24-2)22-25-14/h3-6H,7-9H2,1-2H3,(H2,17,19,23)
• InChIKey: NCCJVDWXYLYGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.861612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8430068
• LogD (pH = 7.4): 1.8430059
• Log P: 1.8430073
• 摩尔折射率: 105.1694 cm^3
• 极化性: 34.532547 Å^3
• 极化表面积: 128.2 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: 8
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.66
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 7