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

• ChemBase编号: 506634
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(cc(nc2)C)C)CCC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-11-14(2)21-12-16(13)20(25)24-10-6-9-17(24)19-22-18(23-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3
• InChIKey: WAYPLOZXJKZLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.082163
• LogD (pH = 7.4): 3.3028412
• Log P: 3.306602
• 摩尔折射率: 109.6587 cm^3
• 极化性: 37.409393 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3