3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 195924
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O4/c1-15-14-31-23-12-24-21(11-20(15)23)16(2)18(26(30)32-24)7-8-25(29)27-10-9-17-13-28-22-6-4-3-5-19(17)22/h3-6,11-14,28H,7-10H2,1-2H3,(H,27,29)
• InChIKey: NYFFMGQOJOHZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164251834
• PubChem CID: 1799665

理论计算性质

• Acid pKa: 15.290399
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2483745
• LogD (pH = 7.4): 4.248375
• Log P: 4.248375
• 摩尔折射率: 122.1104 cm^3
• 极化性: 48.91096 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds