3-chloro-5-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 457151
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(c(=O)[nH]c2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H14ClN5O3/c18-11-8-10(9-20-15(11)24)17(25)23-7-3-5-13(23)16-21-14(22-26-16)12-4-1-2-6-19-12/h1-2,4,6,8-9,13H,3,5,7H2,(H,20,24)
• InChIKey: HXCIYCAYDWNKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7528415
• LogD (pH = 7.4): 1.747254
• Log P: 1.752914
• 摩尔折射率: 105.1756 cm^3
• 极化性: 35.663223 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3