6,6-dimethyl-1,2-diphenyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 120377
• 分子式: C22H21NO
• 平均质量: 315.40824
• 单一同位素质量: 315.1623143
• SMILES: c12c(n(c(c1)c1ccccc1)c1ccccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cc(n2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21NO/c1-22(2)14-20-18(21(24)15-22)13-19(16-9-5-3-6-10-16)23(20)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
• InChIKey: KQSSMCPKNVMYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1,2-diphenyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 6,6-dimethyl-1,2-diphenyl-5,7-dihydroindol-4-one
• 别名: 6,6-dimethyl-1,2-diphenyl-6,7-dihydro-1H-indol-4(5H)-one

登记号

• PubChem SID: 162214730
• PubChem CID: 1210944

理论计算性质

• Acid pKa: 17.348139
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2936
• LogD (pH = 7.4): 4.2936
• Log P: 4.2936
• 摩尔折射率: 108.148 cm^3
• 极化性: 39.788742 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true