N-[2-(1H-indol-3-yl)ethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 211945
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O4/c1-15-14-32-25-17(3)26-22(12-21(15)25)16(2)19(27(31)33-26)8-9-24(30)28-11-10-18-13-29-23-7-5-4-6-20(18)23/h4-7,12-14,29H,8-11H2,1-3H3,(H,28,30)
• InChIKey: KPUSQYBWZXSVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164267855
• PubChem CID: 4839471

理论计算性质

• Acid pKa: 15.348845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7617955
• LogD (pH = 7.4): 4.761796
• Log P: 4.761796
• 摩尔折射率: 127.1516 cm^3
• 极化性: 50.67863 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: Derivatives & analogs of Natural Compounds