3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 702655
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H19N7O2/c1-11-15(12(2)25-20-11)4-3-9-17-16(24)19-13-5-7-14(8-6-13)23-10-18-21-22-23/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,24)
• InChIKey: WAEVZHJIPLVVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.5689125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2916367
• LogD (pH = 7.4): 1.2916902
• Log P: 1.291691
• 摩尔折射率: 96.5811 cm^3
• 极化性: 34.50408 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6