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

• ChemBase编号: 616939
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCc2nc(no2)COC)c(cc1)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C16H20N8O3/c1-10-4-5-11(15-20-23-24(2)21-15)8-12(10)18-16(25)17-7-6-14-19-13(9-26-3)22-27-14/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,25)
• InChIKey: WKIHVKCJBNMEOM-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-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.412887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.174038
• LogD (pH = 7.4): 2.1740377
• Log P: 2.1740382
• 摩尔折射率: 122.4467 cm^3
• 极化性: 36.231915 Å^3
• 极化表面积: 132.88 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: 0.81
• LOG S: -2.61
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 7