methyl 3-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)propanoate

• ChemBase编号: 193053
• 分子式: C25H28N2O7
• 平均质量: 468.49902
• 单一同位素质量: 468.18965125
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C25H28N2O7/c1-30-20-11-15-8-9-26-19(17(15)13-22(20)32-3)10-16-12-21(31-2)23(33-4)14-18(16)27-24(28)6-7-25(29)34-5/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)
• InChIKey: IVXKLEKGIHIHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)propanoate

登记号

• PubChem SID: 164248963
• PubChem CID: 1792578

理论计算性质

• Acid pKa: 14.065026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7342929
• LogD (pH = 7.4): 2.2732348
• Log P: 2.2885423
• 摩尔折射率: 126.0429 cm^3
• 极化性: 49.54251 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 11
• 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