N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 228020
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(c(c1)OC)OC)OC)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C26H28N2O6/c1-30-21-9-5-8-20-25(21)19(15-27-20)18(13-24(29)28-14-17-7-6-10-34-17)16-11-22(31-2)26(33-4)23(12-16)32-3/h5-12,15,18,27H,13-14H2,1-4H3,(H,28,29)
• InChIKey: GWJKXZDVNIADGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

登记号

• PubChem SID: 164283930
• PubChem CID: 71755139

理论计算性质

• Acid pKa: 13.625962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.145916
• LogD (pH = 7.4): 3.1459157
• Log P: 3.145916
• 摩尔折射率: 127.2719 cm^3
• 极化性: 50.225796 Å^3
• 极化表面积: 94.95 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: Derivatives & analogs of Natural Compounds