N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 217479
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)OC)c[nH]2
• InChI: InChI=1S/C26H28N2O5/c1-15-19-6-9-23(32-4)16(2)25(19)33-26(30)20(15)7-10-24(29)27-12-11-17-14-28-22-8-5-18(31-3)13-21(17)22/h5-6,8-9,13-14,28H,7,10-12H2,1-4H3,(H,27,29)
• InChIKey: DIHBWXANXLJQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164273389
• PubChem CID: 16407502

理论计算性质

• Acid pKa: 15.347191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7739084
• LogD (pH = 7.4): 3.7739089
• Log P: 3.7739089
• 摩尔折射率: 126.1957 cm^3
• 极化性: 49.548374 Å^3
• 极化表面积: 89.65 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