methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate

• ChemBase编号: 182182
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(=CC(OC(=O)Nc2ccccc2)CC(C1C(=O)OC)CCCCC)C
• Canonical SMILES: CCCCCC1CC(OC(=O)Nc2ccccc2)C=C(C1C(=O)OC)C
• InChI: InChI=1S/C21H29NO4/c1-4-5-7-10-16-14-18(13-15(2)19(16)20(23)25-3)26-21(24)22-17-11-8-6-9-12-17/h6,8-9,11-13,16,18-19H,4-5,7,10,14H2,1-3H3,(H,22,24)
• InChIKey: LXYPHJSHOAJKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate
• IUPAC传统名: methyl 2-methyl-6-pentyl-4-[(phenylcarbamoyl)oxy]cyclohex-2-ene-1-carboxylate

登记号

• PubChem SID: 164238092
• PubChem CID: 3840580

理论计算性质

• Acid pKa: 13.020049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.100797
• LogD (pH = 7.4): 5.100796
• Log P: 5.100797
• 摩尔折射率: 102.765 cm^3
• 极化性: 39.633713 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds