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

• ChemBase编号: 216181
• 分子式: C25H21ClN2O4
• 平均质量: 448.89824
• 单一同位素质量: 448.11898484
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C25H21ClN2O4/c1-13-12-31-22-10-23-18(8-17(13)22)14(2)19(25(30)32-23)9-24(29)27-6-5-15-11-28-21-4-3-16(26)7-20(15)21/h3-4,7-8,10-12,28H,5-6,9H2,1-2H3,(H,27,29)
• InChIKey: BRODVGIPYZNLMY-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-dimethyl-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-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164272091
• PubChem CID: 16406620

理论计算性质

• Acid pKa: 14.510259
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4078507
• LogD (pH = 7.4): 4.4078507
• Log P: 4.4078507
• 摩尔折射率: 122.3142 cm^3
• 极化性: 48.909332 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