N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 701557
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(N2CCCC2)cccc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C17H22N4O2/c1-3-16-18-15(19-23-16)12-20(2)17(22)13-8-4-5-9-14(13)21-10-6-7-11-21/h4-5,8-9H,3,6-7,10-12H2,1-2H3
• InChIKey: IDNAUTALYHMHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.672682
• LogD (pH = 7.4): 2.6731513
• Log P: 2.6731572
• 摩尔折射率: 90.7064 cm^3
• 极化性: 32.946453 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4