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

• ChemBase编号: 788593
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2nc(no2)COC)c(c(c1)C)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C16H20N8O3/c1-10-6-12(24-9-18-22-23-24)7-13(11(10)2)19-16(25)17-5-4-15-20-14(8-26-3)21-27-15/h6-7,9H,4-5,8H2,1-3H3,(H2,17,19,25)
• InChIKey: KNZHYJFAYPSMCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4510145
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4191623
• LogD (pH = 7.4): 1.4191619
• Log P: 1.4191623
• 摩尔折射率: 101.8446 cm^3
• 极化性: 36.23354 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: 0.6
• LOG S: -2.43
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 7