3-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridine

• ChemBase编号: 780609
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1c(noc1C[C@H]1[C@H]2C=C[C@@H](C1)C2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cc1noc(n1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H17N3O/c1-2-12(10-17-5-1)8-15-18-16(20-19-15)9-14-7-11-3-4-13(14)6-11/h1-5,10-11,13-14H,6-9H2/t11-,13+,14+/m1/s1
• InChIKey: FOFWWBMZBXPHJK-XBFCOCLRSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridine
• IUPAC传统名: 3-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridine
• 别名: 3-({5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5327961
• LogD (pH = 7.4): 2.677861
• Log P: 2.6801627
• 摩尔折射率: 77.8921 cm^3
• 极化性: 28.845459 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.58
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4