3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 379209
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(n(c2c1cc(NC(=O)NCc1nc(on1)COC)cc2)CC)CC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc2c(c1)nc(n2CC)CC
• InChI: InChI=1S/C17H22N6O3/c1-4-15-20-12-8-11(6-7-13(12)23(15)5-2)19-17(24)18-9-14-21-16(10-25-3)26-22-14/h6-8H,4-5,9-10H2,1-3H3,(H2,18,19,24)
• InChIKey: ZSWUSZKHKLXMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.984834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.464369
• LogD (pH = 7.4): 2.0163653
• Log P: 2.0323293
• 摩尔折射率: 97.7513 cm^3
• 极化性: 36.969017 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7