N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamide

• ChemBase编号: 221020
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1cc3c(C)cc(=O)oc3cc1OC(C)C)c[nH]2
• InChI: InChI=1S/C27H30N2O5/c1-16(2)33-24-14-25-21(17(3)11-27(31)34-25)12-18(24)5-8-26(30)28-10-9-19-15-29-23-7-6-20(32-4)13-22(19)23/h6-7,11-16,29H,5,8-10H2,1-4H3,(H,28,30)
• InChIKey: INBCSEGQSDEANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamide
• IUPAC传统名: 3-(7-isopropoxy-4-methyl-2-oxochromen-6-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276930
• PubChem CID: 42507139

理论计算性质

• Acid pKa: 15.417778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.151741
• LogD (pH = 7.4): 4.1517415
• Log P: 4.1517415
• 摩尔折射率: 131.006 cm^3
• 极化性: 51.463776 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 9
• 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