methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate

• ChemBase编号: 44790
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C(C(NC(=O)OC)c1ccccc1)(C(=O)C(C)C)(C)C
• Canonical SMILES: COC(=O)NC(C(C(=O)C(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)
• InChIKey: JYMRVVBXWDNNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
• IUPAC传统名: methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
• 别名: Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)-carbamate; Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpent-1-yl)carbamate; methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate

登记号

• CAS号: 1000018-26-7
• MDL号: MFCD09864844
• PubChem SID: 162049553
• PubChem CID: 9970733

理论计算性质

• Acid pKa: 14.262819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9840634
• LogD (pH = 7.4): 3.9840634
• Log P: 3.9840634
• 摩尔折射率: 77.881 cm^3
• 极化性: 30.712399 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%