1-ethyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 421858
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1CN(CC1CN(C(=O)C1)CC)C)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O2/c1-3-21-11-13(9-16(21)22)10-20(2)12-15-18-17(19-23-15)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: NSVHHDGPUVMISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 1-ethyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3576354
• LogD (pH = 7.4): 1.345284
• Log P: 1.8037065
• 摩尔折射率: 99.8983 cm^3
• 极化性: 34.29304 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.58
• LOG S: -0.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5