1-(1H-1,2,3-benzotriazol-4-yl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea

• ChemBase编号: 447590
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c2nn[nH]c2ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1nn[nH]2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19N7O2/c1-2-23(9-13-18-15(25-21-13)10-5-3-6-10)16(24)17-11-7-4-8-12-14(11)20-22-19-12/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,17,24)(H,19,20,22)
• InChIKey: YKGRRQXPRFNWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• IUPAC传统名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• 别名: N'-1H-1,2,3-benzotriazol-4-yl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylurea

理论计算性质

JChem

• Acid pKa: 8.488434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.499635
• LogD (pH = 7.4): 2.4670053
• Log P: 2.5000696
• 摩尔折射率: 93.3201 cm^3
• 极化性: 34.76812 Å^3
• 极化表面积: 112.83 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: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.76
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5