methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate

• ChemBase编号: 181983
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C(=O)(OC1C(C(CC(=O)OC)CC1)CCCCC)Nc1ccccc1
• Canonical SMILES: CCCCCC1C(CCC1CC(=O)OC)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-3-4-6-11-17-15(14-19(22)24-2)12-13-18(17)25-20(23)21-16-9-7-5-8-10-16/h5,7-10,15,17-18H,3-4,6,11-14H2,1-2H3,(H,21,23)
• InChIKey: AUTCMLIZMUTLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate
• IUPAC传统名: methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate

登记号

• PubChem SID: 164237893
• PubChem CID: 3819966

理论计算性质

• Acid pKa: 13.033147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8854365
• LogD (pH = 7.4): 4.8854356
• Log P: 4.8854365
• 摩尔折射率: 97.4175 cm^3
• 极化性: 38.036354 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

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