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

• ChemBase编号: 594805
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(C2CN(C(=O)C2)Cc2ccncc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CC(CN1Cc1ccncc1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H16N6O2/c26-17-8-14(10-25(17)9-12-3-5-20-6-4-12)19-23-18(24-27-19)13-1-2-15-16(7-13)22-11-21-15/h1-7,11,14H,8-10H2,(H,21,22)
• InChIKey: HHEOSHLIIPLTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.507481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0493314
• LogD (pH = 7.4): 1.408228
• Log P: 1.4146137
• 摩尔折射率: 108.4889 cm^3
• 极化性: 38.41323 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 0.88
• LOG S: -1.27
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4