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

• ChemBase编号: 528186
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)onc1c1ccncc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H15N5O2/c23-15-8-14(11-22(15)10-12-2-1-5-19-9-12)17-20-16(21-24-17)13-3-6-18-7-4-13/h1-7,9,14H,8,10-11H2
• InChIKey: KCZYXOGGFWKHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(3-pyridinylmethyl)-4-[3-(4-pyridinyl)-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): 0.810833
• LogD (pH = 7.4): 0.8832016
• Log P: 0.8842255
• 摩尔折射率: 97.4215 cm^3
• 极化性: 33.214497 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.63
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4