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

• ChemBase编号: 754768
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1CN1CCOCC1
• Canonical SMILES: CN(CCN1CC(CC1=O)c1onc(n1)CN1CCOCC1)C
• InChI: InChI=1S/C15H25N5O3/c1-18(2)3-4-20-10-12(9-14(20)21)15-16-13(17-23-15)11-19-5-7-22-8-6-19/h12H,3-11H2,1-2H3
• InChIKey: FQWKGCKMYRRLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.515259
• LogD (pH = 7.4): -1.7187586
• Log P: -0.6187813
• 摩尔折射率: 86.8586 cm^3
• 极化性: 32.934998 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.08
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6