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

• ChemBase编号: 185620
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C1(C(=O)N(c2c1cccc2)CCC)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: CCCN1c2ccccc2C(C1=O)(O)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C18H23NO4/c1-4-9-19-14-8-6-5-7-12(14)18(22,16(19)21)13-11-23-17(2,3)10-15(13)20/h5-8,13,22H,4,9-11H2,1-3H3
• InChIKey: FYDWGAZAHTZYBT-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-propyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propylindol-2-one

登记号

• PubChem SID: 164241530
• PubChem CID: 2880249

理论计算性质

• Acid pKa: 11.443956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7617022
• LogD (pH = 7.4): 1.7616636
• Log P: 1.7617028
• 摩尔折射率: 85.9091 cm^3
• 极化性: 33.557655 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 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