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

• ChemBase编号: 197606
• 分子式: C25H23NO4
• 平均质量: 401.45442
• 单一同位素质量: 401.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H23NO4/c1-15-24(20-9-5-6-10-21(20)26(15)2)22(27)14-29-16-11-12-18-17-7-3-4-8-19(17)25(28)30-23(18)13-16/h5-6,9-13H,3-4,7-8,14H2,1-2H3
• InChIKey: RXVLWKABOYRLDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253516
• PubChem CID: 1751387

理论计算性质

• Acid pKa: 16.437525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5002666
• LogD (pH = 7.4): 4.5002666
• Log P: 4.5002666
• 摩尔折射率: 115.0853 cm^3
• 极化性: 45.078484 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