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

• ChemBase编号: 220128
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)NCCc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O5/c1-15-16(2)25(31)33-22-11-18(7-8-19(15)22)32-14-24(30)28-13-23(29)26-10-9-17-12-27-21-6-4-3-5-20(17)21/h3-8,11-12,27H,9-10,13-14H2,1-2H3,(H,26,29)(H,28,30)
• InChIKey: WHDYYCQZQOQFNS-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]carbamoyl}methyl)acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)acetamide

登记号

• PubChem SID: 164276038
• PubChem CID: 17571974

理论计算性质

• Acid pKa: 12.216589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2219632
• LogD (pH = 7.4): 2.2219574
• Log P: 2.2219632
• 摩尔折射率: 122.712 cm^3
• 极化性: 48.31534 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