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

• ChemBase编号: 220614
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1cc2c(C)cc(=O)oc2cc1OC(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N2O4/c1-16(2)31-23-14-24-21(17(3)12-26(30)32-24)13-18(23)8-9-25(29)27-11-10-19-15-28-22-7-5-4-6-20(19)22/h4-7,12-16,28H,8-11H2,1-3H3,(H,27,29)
• InChIKey: PIRGTIQAZVTIKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276524
• PubChem CID: 42506616

理论计算性质

• Acid pKa: 15.479004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3094125
• LogD (pH = 7.4): 4.3094125
• Log P: 4.3094125
• 摩尔折射率: 124.5428 cm^3
• 极化性: 48.95532 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