1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 818195
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1nc(no1)C1CC1
• Canonical SMILES: O=c1[nH]c2c(n1CCc1onc(n1)C1CC1)cccc2
• InChI: InChI=1S/C14H14N4O2/c19-14-15-10-3-1-2-4-11(10)18(14)8-7-12-16-13(17-20-12)9-5-6-9/h1-4,9H,5-8H2,(H,15,19)
• InChIKey: AYRIHSJRMOAQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6798246
• LogD (pH = 7.4): 2.6798232
• Log P: 2.6798246
• 摩尔折射率: 74.3894 cm^3
• 极化性: 26.910376 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.49
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4