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

• ChemBase编号: 331506
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(Cc1nnc(o1)CC)CC)c2
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)nn[nH]2)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H17N7O2/c1-3-12-18-19-13(23-12)8-21(4-2)14(22)15-9-5-6-10-11(7-9)17-20-16-10/h5-7H,3-4,8H2,1-2H3,(H,15,22)(H,16,17,20)
• InChIKey: LDCKXQCVEXWLHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.60609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61195064
• LogD (pH = 7.4): 0.5867337
• Log P: 0.612287
• 摩尔折射率: 86.0726 cm^3
• 极化性: 31.815594 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: 0.86
• LOG S: -2.23
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5