3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 865612
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(onc1c1ccccc1)C1N(CCC(=O)Nc2nccs2)CCC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c24-15(20-18-19-9-12-26-18)8-11-23-10-4-7-14(23)17-21-16(22-25-17)13-5-2-1-3-6-13/h1-3,5-6,9,12,14H,4,7-8,10-11H2,(H,19,20,24)
• InChIKey: HGWRCZKMXNXOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4516723
• LogD (pH = 7.4): 3.0100706
• Log P: 3.274238
• 摩尔折射率: 110.9842 cm^3
• 极化性: 38.004208 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6