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

• ChemBase编号: 228079
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc(c(cc1)OC)OC)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(ccc1OC)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H26N2O5/c1-29-21-10-9-16(12-23(21)31-3)18(13-24(28)27-14-17-6-5-11-32-17)19-15-26-20-7-4-8-22(30-2)25(19)20/h4-12,15,18,26H,13-14H2,1-3H3,(H,27,28)
• InChIKey: CPQREUWUNGILLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283989
• PubChem CID: 71755196

理论计算性质

• Acid pKa: 13.71029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3035872
• LogD (pH = 7.4): 3.303587
• Log P: 3.3035872
• 摩尔折射率: 120.8087 cm^3
• 极化性: 47.70464 Å^3
• 极化表面积: 85.72 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