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

• ChemBase编号: 187021
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: C1(C(=O)N(c2c1cccc2)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: O=C1CC(C)(C)OCC1C1(O)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H19NO4/c1-15(2)8-13(18)11(9-21-15)16(20)10-6-4-5-7-12(10)17(3)14(16)19/h4-7,11,20H,8-9H2,1-3H3
• InChIKey: LUUDDMFQLMETMI-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-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methylindol-2-one

登记号

• PubChem SID: 164242931
• PubChem CID: 2871812

理论计算性质

• Acid pKa: 11.447402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8823719
• LogD (pH = 7.4): 0.88233346
• Log P: 0.8823724
• 摩尔折射率: 76.6365 cm^3
• 极化性: 29.886877 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