(1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one

• ChemBase编号: 61181
• 分子式: C15H17NO
• 平均质量: 227.30158
• 单一同位素质量: 227.13101417
• SMILES: C(=C\N(C)C)/C(=O)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/N(C)C)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C15H17NO/c1-16(2)13-12-15(17)11-7-6-10-14-8-4-3-5-9-14/h3-13H,1-2H3/b10-6+,11-7+,13-12+
• InChIKey: UBLXAPPOEZMQTH-ZSBSVGGCSA-N

名称和登记号

名称

• IUPAC标准名: (1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one
• IUPAC传统名: (1E,4E,6E)-1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one
• 别名: (1E,4E,6E)-1-(Dimethylamino)-7-phenylhepta-1,4,6-trien-3-one; 1-(dimethylamino)-7-phenylhepta-1,4,6-trien-3-one

登记号

• MDL号: MFCD00104733
• PubChem SID: 162026922
• PubChem CID: 5708784

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3190594
• LogD (pH = 7.4): 3.28841
• Log P: 3.3372555
• 摩尔折射率: 75.2818 cm^3
• 极化性: 27.507093 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 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