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

• ChemBase编号: 711464
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H16N4O3/c23-15-9-8-13(11-19-15)18(24)22-10-4-7-14(22)17-20-16(21-25-17)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,19,23)
• InChIKey: LHOSBNQNBBBAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 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: 10.586961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9360925
• LogD (pH = 7.4): 1.9358385
• Log P: 1.9360964
• 摩尔折射率: 102.9132 cm^3
• 极化性: 34.62542 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: 0.63
• LOG S: -2.19
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3