2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase编号: 182140
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C1(=C(Nc2c(cc(cc2)OC)OC)CC(CC1=O)(C)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(Nc2ccc(cc2OC)OC)CC(CC1=O)(C)C
• InChI: InChI=1S/C20H27NO4/c1-6-7-16(22)19-15(11-20(2,3)12-17(19)23)21-14-9-8-13(24-4)10-18(14)25-5/h8-10,21H,6-7,11-12H2,1-5H3
• InChIKey: FVUGNWXCLJWBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC传统名: 2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

登记号

• PubChem SID: 164238050
• PubChem CID: 645458

理论计算性质

• Acid pKa: 12.511741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.427262
• LogD (pH = 7.4): 3.427259
• Log P: 3.427262
• 摩尔折射率: 100.1809 cm^3
• 极化性: 37.775898 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds