N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanamide

• ChemBase编号: 221156
• 分子式: C29H26N2O4
• 平均质量: 466.52774
• 单一同位素质量: 466.18925732
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCC(=O)NCCc1c[nH]c2c1cccc2)OC)c1ccccc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H26N2O4/c1-34-26-17-27-24(23(16-29(33)35-27)19-7-3-2-4-8-19)15-20(26)11-12-28(32)30-14-13-21-18-31-25-10-6-5-9-22(21)25/h2-10,15-18,31H,11-14H2,1H3,(H,30,32)
• InChIKey: VQLKCMVAOHDGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide

登记号

• PubChem SID: 164277066
• PubChem CID: 42507280

理论计算性质

• Acid pKa: 15.3338785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6698337
• LogD (pH = 7.4): 4.6698337
• Log P: 4.6698337
• 摩尔折射率: 144.6461 cm^3
• 极化性: 53.02899 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 8
• 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