N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225327
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccc(c(c2)OC)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N2O5/c1-27-11-10-24-14-18(16-6-4-5-7-17(16)22(24)26)21(25)23-13-15-8-9-19(28-2)20(12-15)29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25)
• InChIKey: MUROMGGELXQASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281237
• PubChem CID: 56763539

理论计算性质

• Acid pKa: 14.815265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8178673
• LogD (pH = 7.4): 1.8178813
• Log P: 1.8178816
• 摩尔折射率: 109.6331 cm^3
• 极化性: 41.68978 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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