1-[2-(benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

• ChemBase编号: 83561
• 分子式: C24H23NO2
• 平均质量: 357.44492
• 单一同位素质量: 357.17287898
• SMILES: O(c1ccccc1C(=O)/C=C/c1ccc(cc1)N(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H23NO2/c1-25(2)21-15-12-19(13-16-21)14-17-23(26)22-10-6-7-11-24(22)27-18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3
• InChIKey: HBSXHUNFBFPIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• IUPAC传统名: 1-[2-(benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• 别名: 1-[2-(benzyloxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00102451
• PubChem SID: 162070678
• PubChem CID: 5368496

理论计算性质

• Acid pKa: 16.878082
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4972444
• LogD (pH = 7.4): 5.564246
• Log P: 5.5651712
• 摩尔折射率: 112.3814 cm^3
• 极化性: 42.316055 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false