3-benzyl-6-(3-ethyl-1,2,4-oxadiazol-5-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 773977
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12C3(OC(C1c1nc(no1)CC)C=C3)CN(C2=O)Cc1ccccc1
• Canonical SMILES: CCc1noc(n1)C1C2C=CC3(C1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C19H19N3O3/c1-2-14-20-17(25-21-14)15-13-8-9-19(24-13)11-22(18(23)16(15)19)10-12-6-4-3-5-7-12/h3-9,13,15-16H,2,10-11H2,1H3
• InChIKey: FIJZCZMOUQNPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-6-(3-ethyl-1,2,4-oxadiazol-5-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: 3-benzyl-6-(3-ethyl-1,2,4-oxadiazol-5-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: 3-benzyl-6-(3-ethyl-1,2,4-oxadiazol-5-yl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 16.627811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1278582
• LogD (pH = 7.4): 2.1278582
• Log P: 2.1278582
• 摩尔折射率: 92.2865 cm^3
• 极化性: 34.70646 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4