ethyl N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamate

• ChemBase编号: 190877
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C23H26N2O6/c1-6-31-23(26)25-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-24-18/h7-8,10-13H,6,9H2,1-5H3,(H,25,26)
• InChIKey: CLSNRKZJPQXFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamate
• IUPAC传统名: ethyl N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamate

登记号

• PubChem SID: 164246787
• PubChem CID: 1517107

理论计算性质

• Acid pKa: 13.028531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.740561
• LogD (pH = 7.4): 3.2786252
• Log P: 3.2938845
• 摩尔折射率: 116.7527 cm^3
• 极化性: 45.77442 Å^3
• 极化表面积: 88.14 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