N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide

• ChemBase编号: 201642
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cc(c(cc1)OC)OC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)OC)OC)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C24H28N2O5/c1-5-6-11-26(24(28)16-7-10-21(30-3)22(14-16)31-4)15-18-12-17-13-19(29-2)8-9-20(17)25-23(18)27/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,25,27)
• InChIKey: CPEUBELVHHKNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide
• IUPAC传统名: N-butyl-N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4-dimethoxybenzamide

登记号

• PubChem SID: 164257552
• PubChem CID: 3475832

理论计算性质

• Acid pKa: 11.381695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2950773
• LogD (pH = 7.4): 4.295098
• Log P: 4.2951436
• 摩尔折射率: 119.0213 cm^3
• 极化性: 46.726944 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 9
• 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