1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

• ChemBase编号: 83572
• 分子式: C21H19NO2
• 平均质量: 317.38106
• 单一同位素质量: 317.14157885
• SMILES: n1(c(ccc1)/C=C/C(=O)c1ccccc1OCc1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1cccn1C
• InChI: InChI=1S/C21H19NO2/c1-22-15-7-10-18(22)13-14-20(23)19-11-5-6-12-21(19)24-16-17-8-3-2-4-9-17/h2-15H,16H2,1H3
• InChIKey: CAABSOSKAZBKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-[2-(benzyloxy)phenyl]-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
• 别名: 1-[2-(benzyloxy)phenyl]-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

登记号

• MDL号: MFCD00101648
• PubChem SID: 162070689
• PubChem CID: 5709249

理论计算性质

• Acid pKa: 16.915504
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6806884
• LogD (pH = 7.4): 4.6806884
• Log P: 4.6806884
• 摩尔折射率: 97.4858 cm^3
• 极化性: 36.940525 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true