2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

• ChemBase编号: 182376
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: C1(C(=O)CC(CC1=O)c1ccc(cc1)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C(C(=O)C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21NO3/c1-26-17-8-6-14(7-9-17)15-11-21(24)19(22(25)12-15)10-16-13-23-20-5-3-2-4-18(16)20/h2-9,13,15,19,23H,10-12H2,1H3
• InChIKey: MMAOBEKOZJMNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
• IUPAC传统名: 2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

登记号

• PubChem SID: 164238286
• PubChem CID: 4309450

理论计算性质

• Acid pKa: 12.865405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3041835
• LogD (pH = 7.4): 4.304182
• Log P: 4.3041835
• 摩尔折射率: 100.4044 cm^3
• 极化性: 39.966957 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds