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

• ChemBase编号: 185659
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C1(C(=O)N(c2c1cccc2)CC)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: CCN1c2ccccc2C(C1=O)(O)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C17H21NO4/c1-4-18-13-8-6-5-7-11(13)17(21,15(18)20)12-10-22-16(2,3)9-14(12)19/h5-8,12,21H,4,9-10H2,1-3H3
• InChIKey: NYDHJNTXRCFZHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241569
• PubChem CID: 2880236

理论计算性质

• Acid pKa: 11.444615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2391798
• LogD (pH = 7.4): 1.2391412
• Log P: 1.2391803
• 摩尔折射率: 81.3851 cm^3
• 极化性: 31.72163 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 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