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

• ChemBase编号: 319988
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(c(=O)[nH]c2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H15ClN4O3/c19-13-9-12(10-20-16(13)24)18(25)23-8-4-7-14(23)17-21-15(22-26-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8H2,(H,20,24)
• InChIKey: VFKHPQMSQUNMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[2-(3-phenyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5994954
• LogD (pH = 7.4): 2.593908
• Log P: 2.599568
• 摩尔折射率: 107.7045 cm^3
• 极化性: 36.50621 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3