N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

• ChemBase编号: 213026
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCc1c[nH]c4c1cccc4)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O4/c28-24(26-12-11-16-14-27-22-8-4-3-5-18(16)22)15-30-17-9-10-20-19-6-1-2-7-21(19)25(29)31-23(20)13-17/h3-5,8-10,13-14,27H,1-2,6-7,11-12,15H2,(H,26,28)
• InChIKey: UHXGUZPEBRDNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

登记号

• PubChem SID: 164268936
• PubChem CID: 4966410

理论计算性质

• Acid pKa: 14.791868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.752658
• LogD (pH = 7.4): 3.752658
• Log P: 3.752658
• 摩尔折射率: 117.3083 cm^3
• 极化性: 46.38093 Å^3
• 极化表面积: 80.42 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