8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase编号: 128654
• 分子式: C33H25N3O3
• 平均质量: 511.5699
• 单一同位素质量: 511.18959168
• SMILES: OC(C1=CC2C3C(C1/C/2=C(/c1ccccc1)\c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ncccc1
• Canonical SMILES: O=C1NC(=O)C2C1C1/C(=C(\c3ccccn3)/c3ccccc3)/C2C=C1C(c1ccccn1)(c1ccccc1)O
• InChI: InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)
• InChIKey: DNTHHIVFNQZZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC系统名: (10E)-8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^2,6]dec-8-ene-3,5-dione
• IUPAC传统名: 8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• 别名: Norbormide

登记号

• CAS号: 991-42-4
• EC号: 213-589-6
• PubChem SID: 162222961
• PubChem CID: 24744067; 13814
• Chemspider ID: 10468605
• KEGG ID: C19139
• 维基百科标题: Norbormide

理论计算性质

• Acid pKa: 10.399037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3670797
• LogD (pH = 7.4): 3.3894289
• Log P: 3.3901536
• 摩尔折射率: 156.273 cm^3
• 极化性: 56.86663 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 主要危害: Toxic