3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,9-dimethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 203092
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)CC(CC3)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c1c3CC(C)CC1)c(n2C)C
• InChI: InChI=1S/C28H29NO5/c1-15-6-8-20-21(12-15)19-9-11-25(16(2)27(19)34-28(20)31)33-14-24(30)26-17(3)29(4)23-10-7-18(32-5)13-22(23)26/h7,9-11,13,15H,6,8,12,14H2,1-5H3
• InChIKey: OIBCZCMANCPREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,9-dimethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,9-dimethyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164259002
• PubChem CID: 4312349

理论计算性质

• Acid pKa: 16.602707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.143036
• LogD (pH = 7.4): 5.143036
• Log P: 5.143036
• 摩尔折射率: 131.1383 cm^3
• 极化性: 51.197575 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds