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

• ChemBase编号: 212594
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCCc1c[nH]c3c1cccc3)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-15(2)24(28)30-22-12-18(8-9-19(14)22)29-16(3)23(27)25-11-10-17-13-26-21-7-5-4-6-20(17)21/h4-9,12-13,16,26H,10-11H2,1-3H3,(H,25,27)
• InChIKey: RPNCFIWEUHDOMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268504
• PubChem CID: 4965311

理论计算性质

• Acid pKa: 14.8550825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8960109
• LogD (pH = 7.4): 3.8960106
• Log P: 3.8960109
• 摩尔折射率: 114.4024 cm^3
• 极化性: 45.269466 Å^3
• 极化表面积: 80.42 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