7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3,4-dimethyl-2H-chromen-2-one

• ChemBase编号: 196312
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H21NO4/c1-13-14(2)23(26)28-21-11-16(9-10-17(13)21)27-12-20(25)22-15(3)24(4)19-8-6-5-7-18(19)22/h5-11H,12H2,1-4H3
• InChIKey: FSSOGPFRQMYNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3,4-dimethyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3,4-dimethylchromen-2-one

登记号

• PubChem SID: 164252222
• PubChem CID: 1800573

理论计算性质

• Acid pKa: 16.437786
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0748553
• LogD (pH = 7.4): 4.0748553
• Log P: 4.0748553
• 摩尔折射率: 107.6855 cm^3
• 极化性: 42.12369 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 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