1-{3,5-dimethyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 353772
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H22N4O3/c1-12-17(13(2)22-18(12)14(3)26)21(27)25-11-7-10-16(25)20-23-19(24-28-20)15-8-5-4-6-9-15/h4-6,8-9,16,22H,7,10-11H2,1-3H3
• InChIKey: AWZUFBJMQGIMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.447556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.867107
• LogD (pH = 7.4): 2.8671036
• Log P: 2.867107
• 摩尔折射率: 117.4129 cm^3
• 极化性: 39.77068 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4