3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

• ChemBase编号: 185353
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: C(=O)(C1C(CC=CC1C)(C)C)CC(Nc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1NC(CC(=O)C1C(C)C=CCC1(C)C)C
• InChI: InChI=1S/C20H29NO2/c1-14-9-8-12-20(3,4)19(14)17(22)13-15(2)21-16-10-6-7-11-18(16)23-5/h6-11,14-15,19,21H,12-13H2,1-5H3
• InChIKey: NWPFUGLRWBMGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
• IUPAC传统名: 3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

登记号

• PubChem SID: 164241263
• PubChem CID: 3814329

理论计算性质

• Acid pKa: 19.028446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2238097
• LogD (pH = 7.4): 4.372938
• Log P: 4.375215
• 摩尔折射率: 97.36 cm^3
• 极化性: 37.04422 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 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