1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 449404
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13(23)17-10-14(12-25-17)11-22-9-5-8-16(22)19-20-18(21-24-19)15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,11H2,1H3
• InChIKey: NDMNQCVMSRXMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1482565
• LogD (pH = 7.4): 3.8803954
• Log P: 3.905478
• 摩尔折射率: 109.1465 cm^3
• 极化性: 37.713287 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5