N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-methylbenzamide

• ChemBase编号: 201851
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)O)CN(C(=O)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(OC)c(c(c1)OC)OC)C)O
• InChI: InChI=1S/C22H24N2O6/c1-24(22(26)14-9-18(28-3)20(30-5)19(10-14)29-4)12-15-8-13-6-7-16(27-2)11-17(13)23-21(15)25/h6-11H,12H2,1-5H3,(H,23,25)
• InChIKey: HXKHVGXBVJWZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
• IUPAC传统名: N-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-methylbenzamide

登记号

• PubChem SID: 164257761
• PubChem CID: 3359471

理论计算性质

• Acid pKa: 11.172582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8134587
• LogD (pH = 7.4): 2.8134992
• Log P: 2.8135731
• 摩尔折射率: 111.6109 cm^3
• 极化性: 43.731407 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 7
• 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