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

• ChemBase编号: 186017
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C(=O)N(c2c1cccc2)C(CC)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: CCC(N1c2ccccc2C(C1=O)(O)C1COC(CC1=O)(C)C)C
• InChI: InChI=1S/C19H25NO4/c1-5-12(2)20-15-9-7-6-8-13(15)19(23,17(20)22)14-11-24-18(3,4)10-16(14)21/h6-9,12,14,23H,5,10-11H2,1-4H3
• InChIKey: JAIOBOFIGKVRCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241927
• PubChem CID: 3839430

理论计算性质

• Acid pKa: 11.441106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1782773
• LogD (pH = 7.4): 2.1782384
• Log P: 2.1782777
• 摩尔折射率: 90.3279 cm^3
• 极化性: 35.39454 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds