N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196451
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(28-13-12-19-16-29-24-9-5-4-8-21(19)24)17-32-20-10-11-22-23(18-6-2-1-3-7-18)15-27(31)33-25(22)14-20/h1-11,14-16,29H,12-13,17H2,(H,28,30)
• InChIKey: SXFLNKHARHCSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164252361
• PubChem CID: 1800906

理论计算性质

• Acid pKa: 14.773995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0655
• LogD (pH = 7.4): 4.0655
• Log P: 4.0655
• 摩尔折射率: 134.8221 cm^3
• 极化性: 49.34147 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 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