3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 186503
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C1(C(=O)N(c2c1cc(cc2)C)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C1COC(CC1=O)(C)C)C(=O)N2C
• InChI: InChI=1S/C17H21NO4/c1-10-5-6-13-11(7-10)17(21,15(20)18(13)4)12-9-22-16(2,3)8-14(12)19/h5-7,12,21H,8-9H2,1-4H3
• InChIKey: GJFGOBJQPAQOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one

登记号

• PubChem SID: 164242413
• PubChem CID: 2888291

理论计算性质

• Acid pKa: 11.465088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3957933
• LogD (pH = 7.4): 1.3957565
• Log P: 1.3957938
• 摩尔折射率: 81.6777 cm^3
• 极化性: 31.646252 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 1
• 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