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

• ChemBase编号: 185688
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C(=O)N2)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C16H19NO4/c1-9-4-5-12-10(6-9)16(20,14(19)17-12)11-8-21-15(2,3)7-13(11)18/h4-6,11,20H,7-8H2,1-3H3,(H,17,19)
• InChIKey: XNHZGZZHBFCLPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241598
• PubChem CID: 2880229

理论计算性质

• Acid pKa: 11.410725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5317272
• LogD (pH = 7.4): 1.5316857
• Log P: 1.5317277
• 摩尔折射率: 78.5618 cm^3
• 极化性: 29.812433 Å^3
• 极化表面积: 75.63 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