N-({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 221295
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(CNC(=O)COc1ccc2c(c1)oc(=O)cc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N3O5/c1-15-10-24(30)32-21-11-17(6-7-18(15)21)31-14-23(29)27-13-22(28)25-9-8-16-12-26-20-5-3-2-4-19(16)20/h2-7,10-12,26H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)
• InChIKey: OHJBFULBSMDVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164277205
• PubChem CID: 42507452

理论计算性质

• Acid pKa: 12.27705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8264127
• LogD (pH = 7.4): 1.8264077
• Log P: 1.8264128
• 摩尔折射率: 118.3549 cm^3
• 极化性: 46.47507 Å^3
• 极化表面积: 109.52 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