[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

• ChemBase编号: 183890
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: C(=O)(Nc1ccccc1)OCC1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: CC1CC(=CCC1COC(=O)Nc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)8-7-9-18-12-13-19(17(3)14-18)15-24-21(23)22-20-10-5-4-6-11-20/h4-6,8,10-12,17,19H,7,9,13-15H2,1-3H3,(H,22,23)
• InChIKey: XYVMZXFVHJLCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
• IUPAC传统名: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

登记号

• PubChem SID: 164239800
• PubChem CID: 3108040

理论计算性质

• Acid pKa: 13.044551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7727036
• LogD (pH = 7.4): 5.7727027
• Log P: 5.7727036
• 摩尔折射率: 102.0394 cm^3
• 极化性: 38.648746 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 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