methyl 4-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

• ChemBase编号: 227484
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1cc2c(OCO2)cc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26N2O6/c1-33-24-5-3-4-22-27(24)21(15-29-22)20(18-7-9-19(10-8-18)28(32)34-2)13-26(31)30-14-17-6-11-23-25(12-17)36-16-35-23/h3-12,15,20,29H,13-14,16H2,1-2H3,(H,30,31)
• InChIKey: RIJNGSDPGOPJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate
• IUPAC传统名: methyl 4-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

登记号

• PubChem SID: 164283394
• PubChem CID: 71754615

理论计算性质

• Acid pKa: 14.930957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1853933
• LogD (pH = 7.4): 4.1853933
• Log P: 4.1853933
• 摩尔折射率: 133.2836 cm^3
• 极化性: 52.685604 Å^3
• 极化表面积: 98.88 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