2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)-1,2-dihydroquinolin-6-ol

• ChemBase编号: 225476
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(cc2)O)C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1c2ccc(cc2C(=CC1(C)C)C)O
• InChI: InChI=1S/C22H25NO5/c1-13-12-22(2,3)23(17-8-7-15(24)11-16(13)17)21(25)14-9-18(26-4)20(28-6)19(10-14)27-5/h7-12,24H,1-6H3
• InChIKey: XELZCCDRSHPVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)-1,2-dihydroquinolin-6-ol
• IUPAC传统名: 2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)quinolin-6-ol

登记号

• PubChem SID: 164281386
• PubChem CID: 56763671

理论计算性质

• Acid pKa: 9.279822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.510235
• LogD (pH = 7.4): 3.5046513
• Log P: 3.5103068
• 摩尔折射率: 108.2901 cm^3
• 极化性: 41.24831 Å^3
• 极化表面积: 68.23 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