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

• ChemBase编号: 520297
• 分子式: C16H19FN8O2
• 平均质量: 374.3728632
• 单一同位素质量: 374.16150011
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2nc(on2)CC(C)C)C)c(cc1)F
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1cc(ccc1F)n1cnnn1)C)C
• InChI: InChI=1S/C16H19FN8O2/c1-10(2)6-15-20-14(21-27-15)8-24(3)16(26)19-13-7-11(4-5-12(13)17)25-9-18-22-23-25/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,26)
• InChIKey: FJKAIYCZWLBKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N'-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.2919035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2180347
• LogD (pH = 7.4): 2.2179816
• Log P: 2.2180355
• 摩尔折射率: 99.499 cm^3
• 极化性: 35.32764 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6