N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217462
• 分子式: C26H23ClN2O4
• 平均质量: 462.92482
• 单一同位素质量: 462.13463491
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C26H23ClN2O4/c1-13-8-21-24(25-23(13)14(2)12-32-25)15(3)18(26(31)33-21)10-22(30)28-7-6-16-11-29-20-5-4-17(27)9-19(16)20/h4-5,8-9,11-12,29H,6-7,10H2,1-3H3,(H,28,30)
• InChIKey: JQEKJROYSUPBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273372
• PubChem CID: 16407491

理论计算性质

• Acid pKa: 14.504504
• 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: 50.67648 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