1-[2-(dimethylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

• ChemBase编号: 345017
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-10-13-12(18-14-10)9-7-11(17)16(8-9)6-5-15(2)3/h9H,4-8H2,1-3H3
• InChIKey: IOUQYTYESOWFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4501119
• LogD (pH = 7.4): -0.6673822
• Log P: 0.43241656
• 摩尔折射率: 68.982 cm^3
• 极化性: 25.823671 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5