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

• ChemBase编号: 195686
• 分子式: C26H25NO4
• 平均质量: 415.481
• 单一同位素质量: 415.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCCC3
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H25NO4/c1-15-12-22(25-17-8-4-5-9-18(17)26(29)31-23(25)13-15)30-14-21(28)24-16(2)27(3)20-11-7-6-10-19(20)24/h6-7,10-13H,4-5,8-9,14H2,1-3H3
• InChIKey: WKJSEKKLCQGETN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251596
• PubChem CID: 1799147

理论计算性质

• Acid pKa: 16.419628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.013688
• LogD (pH = 7.4): 5.013688
• Log P: 5.013688
• 摩尔折射率: 120.1265 cm^3
• 极化性: 46.846466 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds