[2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate

• ChemBase编号: 182094
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: C1(C(C=C(CC1C)CCC=C(C)C)C)(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1
• Canonical SMILES: CC(=CCCC1=CC(C(C(C1)C)(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1)C)C
• InChI: InChI=1S/C30H38N2O4/c1-22(2)12-11-13-25-18-23(3)30(24(4)19-25,20-35-28(33)31-26-14-7-5-8-15-26)21-36-29(34)32-27-16-9-6-10-17-27/h5-10,12,14-18,23-24H,11,13,19-21H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: LFGMJEFIJHQQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate
• IUPAC传统名: [2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate

登记号

• PubChem SID: 164238004
• PubChem CID: 3753693

理论计算性质

• Acid pKa: 12.7424755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.505777
• LogD (pH = 7.4): 7.505775
• Log P: 7.505777
• 摩尔折射率: 147.0441 cm^3
• 极化性: 55.63927 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds