2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid

• ChemBase编号: 215092
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: C1(=NCCc2c1cc(c(c2)OC)OC)CC(C(=O)O)CC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(C(=O)O)CC1=NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C24H28N2O6/c1-4-32-18-7-5-17(6-8-18)26-23(27)13-16(24(28)29)11-20-19-14-22(31-3)21(30-2)12-15(19)9-10-25-20/h5-8,12,14,16H,4,9-11,13H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: BUUDZFQRYMVMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid

登记号

• PubChem SID: 164271002
• PubChem CID: 16405732

理论计算性质

• Acid pKa: 3.6081824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3038753
• LogD (pH = 7.4): -0.62452924
• Log P: 0.35301083
• 摩尔折射率: 120.8739 cm^3
• 极化性: 45.701935 Å^3
• 极化表面积: 106.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds