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

• ChemBase编号: 701673
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCc2nc(no2)COC)cc1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C16H18N6O4/c1-10-20-21-15(25-10)11-3-5-12(6-4-11)18-16(23)17-8-7-14-19-13(9-24-2)22-26-14/h3-6H,7-9H2,1-2H3,(H2,17,18,23)
• InChIKey: QHMLWVHNWKRYJL-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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.63208777
• LogD (pH = 7.4): 0.63208663
• Log P: 0.63208795
• 摩尔折射率: 105.2952 cm^3
• 极化性: 34.53338 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
• Acid pKa: 12.895579
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.41
• LOG S: -2.77
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8