2-(5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 560203
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(oc2)C)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N5O2/c1-11-18-12(10-22-11)9-21-8-4-6-14(21)16-19-15(20-23-16)13-5-2-3-7-17-13/h2-3,5,7,10,14H,4,6,8-9H2,1H3
• InChIKey: YNHWKWADWMDLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4443004
• LogD (pH = 7.4): 2.0275939
• Log P: 2.0435696
• 摩尔折射率: 93.9528 cm^3
• 极化性: 32.188976 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.79
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4