N-[2-(1H-indol-1-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 225169
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-15-18-8-7-17(28-2)13-21(18)29-23(27)19(15)14-22(26)24-10-12-25-11-9-16-5-3-4-6-20(16)25/h3-9,11,13H,10,12,14H2,1-2H3,(H,24,26)
• InChIKey: CTHSHCCNFPHMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164281079
• PubChem CID: 56723727

理论计算性质

• Acid pKa: 14.742618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9858527
• LogD (pH = 7.4): 2.9858527
• Log P: 2.9858527
• 摩尔折射率: 109.7084 cm^3
• 极化性: 43.427517 Å^3
• 极化表面积: 69.56 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