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

• ChemBase编号: 213473
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-17-7-6-16(26)12-21(17)29-23(28)18(14)8-9-22(27)24-11-10-15-13-25-20-5-3-2-4-19(15)20/h2-7,12-13,25-26H,8-11H2,1H3,(H,24,27)
• InChIKey: IQJGEKWVNKIXCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269383
• PubChem CID: 6236183

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2699842
• LogD (pH = 7.4): 3.1208963
• Log P: 3.2722647
• 摩尔折射率: 110.209 cm^3
• 极化性: 43.354084 Å^3
• 极化表面积: 91.42 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