4-(4-methylphenyl)-1-[(oxiran-2-ylmethoxy)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase编号: 120624
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C12C(C(=O)N(C1=O)c1ccc(cc1)C)C1OC2(C=C1)COCC1OC1
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)C2C(C1=O)C1(OC2C=C1)COCC1CO1
• InChI: InChI=1S/C19H19NO5/c1-11-2-4-12(5-3-11)20-17(21)15-14-6-7-19(25-14,16(15)18(20)22)10-23-8-13-9-24-13/h2-7,13-16H,8-10H2,1H3
• InChIKey: XFUHVCZVGQJFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-1-[(oxiran-2-ylmethoxy)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC传统名: 4-(4-methylphenyl)-1-[(oxiran-2-ylmethoxy)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• 别名: (3aS,7S,7aR)-4-((oxiran-2-ylmethoxy)methyl)-2-(p-tolyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione

登记号

• PubChem SID: 162214977
• PubChem CID: 2771945

理论计算性质

• Acid pKa: 11.266059
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2810022
• LogD (pH = 7.4): 1.2809442
• Log P: 1.2810029
• 摩尔折射率: 88.553 cm^3
• 极化性: 34.427387 Å^3
• 极化表面积: 68.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true