1-[2-(dimethylamino)ethyl]-4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

• ChemBase编号: 417010
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2nc(C3CN(C(=O)C3)CCN(C)C)on2)nc2n(c1)cccc2
• Canonical SMILES: CN(CCN1CC(CC1=O)c1onc(n1)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-21(2)7-8-23-10-12(9-15(23)24)17-19-16(20-25-17)13-11-22-6-4-3-5-14(22)18-13/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: XKPANYSYHXBUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9495628
• LogD (pH = 7.4): -0.118267655
• Log P: 0.9821884
• 摩尔折射率: 104.6482 cm^3
• 极化性: 35.4485 Å^3
• 极化表面积: 79.77 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5