2-methyl-4-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 419935
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C19H21N3O3/c1-13-17(21-25-20-13)16-8-5-11-22(16)18(23)15-7-4-6-14(12-15)9-10-19(2,3)24/h4,6-7,12,16,24H,5,8,11H2,1-3H3
• InChIKey: PVATXPYJGSAXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8187983
• LogD (pH = 7.4): 1.8187982
• Log P: 1.8187984
• 摩尔折射率: 92.7734 cm^3
• 极化性: 35.0142 Å^3
• 极化表面积: 79.46 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: 1.18
• LOG S: -2.68
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4