3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(3-methylphenyl)prop-2-en-1-one

• ChemBase编号: 82142
• 分子式: C25H27NO
• 平均质量: 357.48798
• 单一同位素质量: 357.20926449
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2cccc(c2)C)CCCCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C25H27NO/c1-19-9-8-11-21(17-19)25(27)14-13-23-22-12-5-4-10-20(22)18-24(23)26-15-6-2-3-7-16-26/h4-5,8-14,17H,2-3,6-7,15-16,18H2,1H3
• InChIKey: ZCAQEGDWUKAAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-1H-inden-3-yl]-1-(3-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
• 别名: 3-(2-azepan-1-yl-1H-inden-3-yl)-1-(3-methylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD01250671
• PubChem SID: 162069261
• PubChem CID: 5708917

理论计算性质

• Acid pKa: 16.222813
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9771037
• LogD (pH = 7.4): 4.7451425
• Log P: 5.4821115
• 摩尔折射率: 115.6729 cm^3
• 极化性: 43.17238 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: false