N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 228207
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c1(c2c([nH]c1)cccc2OC)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C26H26N2O6/c1-30-21-7-3-6-20-25(21)19(15-27-20)18(13-24(29)28-14-17-5-4-8-32-17)16-11-22(31-2)26-23(12-16)33-9-10-34-26/h3-8,11-12,15,18,27H,9-10,13-14H2,1-2H3,(H,28,29)
• InChIKey: MJEXGPGNOOMBRR-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-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(4-methoxy-1H-indol-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

登记号

• PubChem SID: 164284117
• PubChem CID: 71755322

理论计算性质

• Acid pKa: 13.558006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.974391
• LogD (pH = 7.4): 2.9743907
• Log P: 2.974391
• 摩尔折射率: 125.3029 cm^3
• 极化性: 49.49906 Å^3
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 8
• 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