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

• ChemBase编号: 216757
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)cc1c(c3)occ1C)c[nH]2
• InChI: InChI=1S/C27H26N2O5/c1-15-14-33-24-12-25-21(11-20(15)24)16(2)19(27(31)34-25)5-7-26(30)28-9-8-17-13-29-23-6-4-18(32-3)10-22(17)23/h4,6,10-14,29H,5,7-9H2,1-3H3,(H,28,30)
• InChIKey: NTBBVBUOPDSAAW-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-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164272667
• PubChem CID: 16406970

理论计算性质

• Acid pKa: 15.219825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.090703
• LogD (pH = 7.4): 4.0907035
• Log P: 4.0907035
• 摩尔折射率: 128.5736 cm^3
• 极化性: 51.41223 Å^3
• 极化表面积: 93.56 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