N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 768791
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H21N5O3/c1-11(2)16-19-14(20-25-16)8-9-21(3)15(23)10-22-13-7-5-4-6-12(13)18-17(22)24/h4-7,11H,8-10H2,1-3H3,(H,18,24)
• InChIKey: JZHPXDKDUIEZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzodiazol-1-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.873135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3536992
• LogD (pH = 7.4): 2.3536978
• Log P: 2.3536992
• 摩尔折射率: 93.8918 cm^3
• 极化性: 34.39241 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.36
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 6