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

• ChemBase编号: 216794
• 分子式: C26H23ClN2O4
• 平均质量: 462.92482
• 单一同位素质量: 462.13463491
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)ccc(c3)Cl)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C26H23ClN2O4/c1-13-12-32-24-15(3)25-19(9-18(13)24)14(2)20(26(31)33-25)10-23(30)28-7-6-16-11-29-22-5-4-17(27)8-21(16)22/h4-5,8-9,11-12,29H,6-7,10H2,1-3H3,(H,28,30)
• InChIKey: OYRFABYGSQEPJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272704
• PubChem CID: 16406995

理论计算性质

• Acid pKa: 14.550068
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.9212723
• LogD (pH = 7.4): 4.9212723
• Log P: 4.9212723
• 摩尔折射率: 127.3554 cm^3
• 极化性: 50.675896 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 5
• 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