3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

• ChemBase编号: 227681
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(OCCO2)cc1)CC(=O)NCc1occc1
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(c1ccc2c(c1)OCCO2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H24N2O5/c1-29-22-6-2-5-20-25(22)19(15-26-20)18(13-24(28)27-14-17-4-3-9-30-17)16-7-8-21-23(12-16)32-11-10-31-21/h2-9,12,15,18,26H,10-11,13-14H2,1H3,(H,27,28)
• InChIKey: HCLGKMXCNVLIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)propanamide

登记号

• PubChem SID: 164283591
• PubChem CID: 71754804

理论计算性质

• Acid pKa: 13.637384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1320622
• LogD (pH = 7.4): 3.1320622
• Log P: 3.1320622
• 摩尔折射率: 118.8397 cm^3
• 极化性: 46.97541 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 7
• 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