5-chloro-4,6-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 567328
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-8(2)14-20-16(25-21-14)11-6-5-7-22(11)17(24)12-9(3)13(18)10(4)19-15(12)23/h8,11H,5-7H2,1-4H3,(H,19,23)
• InChIKey: DRUTVMCLJKPKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.671799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.318445
• LogD (pH = 7.4): 2.3163555
• Log P: 2.3184721
• 摩尔折射率: 96.2203 cm^3
• 极化性: 35.40475 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: 0.34
• LOG S: -3.46
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3