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

• ChemBase编号: 112402
• 分子式: C18H19NO
• 平均质量: 265.34956
• 单一同位素质量: 265.14666423
• SMILES: CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H19NO/c1-14-4-9-16(10-5-14)18(20)13-8-15-6-11-17(12-7-15)19(2)3/h4-13H,1-3H3
• InChIKey: WDFJWHWYPOZAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
• 别名: omega-(p-DIMETHYLAMINOBENZYLIDENE)-4-METHYL ACETOPHENONE

登记号

• CAS号: 19132-98-0
• PubChem SID: 162097321
• PubChem CID: 5983663

理论计算性质

• Acid pKa: 17.507957
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4437976
• LogD (pH = 7.4): 4.5108647
• Log P: 4.5117908
• 摩尔折射率: 86.3468 cm^3
• 极化性: 31.969578 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05223757

MP Biomedicals Rare Chemical collection