3-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)propanamide

• ChemBase编号: 227469
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCO2)cc1)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC(c2c[nH]c3c2c(OC)ccc3)c2ccc3c(c2)OCO3)ccc1OC
• InChI: InChI=1S/C28H28N2O6/c1-32-22-9-7-17(11-25(22)34-3)14-30-27(31)13-19(18-8-10-23-26(12-18)36-16-35-23)20-15-29-21-5-4-6-24(33-2)28(20)21/h4-12,15,19,29H,13-14,16H2,1-3H3,(H,30,31)
• InChIKey: GYHHZLYPMLVSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxy-1H-indol-3-yl)propanamide

登记号

• PubChem SID: 164283379
• PubChem CID: 71754600

理论计算性质

• Acid pKa: 15.0631275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.866574
• LogD (pH = 7.4): 3.866574
• Log P: 3.866574
• 摩尔折射率: 134.1847 cm^3
• 极化性: 53.303467 Å^3
• 极化表面积: 91.04 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