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

• ChemBase编号: 525178
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-12-13-26-18-9-4-6-16(14-18)15-24-11-5-10-19(24)21-22-20(23-27-21)17-7-2-1-3-8-17/h1-4,6-9,14,19,25H,5,10-13,15H2
• InChIKey: NPKYXGUTCDMSFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7525972
• LogD (pH = 7.4): 3.341814
• Log P: 3.6349397
• 摩尔折射率: 114.6093 cm^3
• 极化性: 40.286827 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7