1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 516105
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(nnnc1)c1cc(NC(=O)NC(C2=CCCCC2)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NC(C2=CCCCC2)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N6O2/c1-12(13-6-4-3-5-7-13)19-17(24)20-14-8-15(10-16(9-14)25-2)23-11-18-21-22-23/h6,8-12H,3-5,7H2,1-2H3,(H2,19,20,24)
• InChIKey: HOIRFPJEXIPLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.913977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1840723
• LogD (pH = 7.4): 2.184071
• Log P: 2.1840723
• 摩尔折射率: 98.8293 cm^3
• 极化性: 36.126423 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5