N-{3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 737888
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(no1)C)C1N(C(=O)c2cc(NC(=O)CC)ccc2)CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-3-15(22)19-13-7-4-6-12(10-13)17(23)21-9-5-8-14(21)16-18-11(2)20-24-16/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H,19,22)
• InChIKey: FHHXJIMCQOPRJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9755772
• LogD (pH = 7.4): 1.9755771
• Log P: 1.9755772
• 摩尔折射率: 90.8861 cm^3
• 极化性: 33.04015 Å^3
• 极化表面积: 88.33 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: 1.06
• LOG S: -2.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4