(7-methyl-2,3-dihydro-1H-inden-4-yl)(naphthalen-1-yl)methanone

• ChemBase编号: 173647
• 分子式: C21H18O
• 平均质量: 286.36702
• 单一同位素质量: 286.1357652
• SMILES: c12c(cccc1cccc2)C(=O)c1ccc(c2c1CCC2)C
• Canonical SMILES: Cc1ccc(c2c1CCC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H18O/c1-14-12-13-20(18-10-5-9-16(14)18)21(22)19-11-4-7-15-6-2-3-8-17(15)19/h2-4,6-8,11-13H,5,9-10H2,1H3
• InChIKey: GZCQYBBVUZYWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methyl-2,3-dihydro-1H-inden-4-yl)(naphthalen-1-yl)methanone
• IUPAC传统名: (7-methyl-2,3-dihydro-1H-inden-4-yl)(naphthalen-1-yl)methanone
• 别名: (2,3-Dihydro-7-methyl-1H-inden-4-yl)-1-naphthalenylmethanone; 7-Methylindan-4-yl 1-Naphthyl Ketone

登记号

• CAS号: 63665-87-2
• PubChem SID: 164229557
• PubChem CID: 113404

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.9431825
• LogD (pH = 7.4): 5.9431825
• Log P: 5.9431825
• 摩尔折射率: 91.0061 cm^3
• 极化性: 36.041702 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Amber Solid
• 熔点: 179-181°C