(3E)-3-[amino(phenyl)methylidene]-1-methyl-6-phenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase编号: 58799
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: C1=C(N(C(=O)/C(=C(\c2ccccc2)/N)/C1=O)C)c1ccccc1
• Canonical SMILES: O=C1C=C(c2ccccc2)N(C(=O)/C/1=C(\c1ccccc1)/N)C
• InChI: InChI=1S/C19H16N2O2/c1-21-15(13-8-4-2-5-9-13)12-16(22)17(19(21)23)18(20)14-10-6-3-7-11-14/h2-12H,20H2,1H3/b18-17+
• InChIKey: INTGZJXXSSEIDV-ISLYRVAYSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[amino(phenyl)methylidene]-1-methyl-6-phenyl-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC传统名: (3E)-3-[amino(phenyl)methylidene]-1-methyl-6-phenylpyridine-2,4-dione
• 别名: (3E)-3-[Amino(phenyl)methylene]-1-methyl-6-phenylpyridine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD16618464
• PubChem SID: 162063562
• PubChem CID: 5345097

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8965485
• LogD (pH = 7.4): 1.8967965
• Log P: 1.8967996
• 摩尔折射率: 91.8979 cm^3
• 极化性: 34.163036 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false