1-[2-(2,4-dimethylphenoxy)ethyl]-3-methylimidazolidin-2-one

• ChemBase编号: 823892
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C1(=O)N(CCN1C)CCOc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN1CCN(C1=O)C
• InChI: InChI=1S/C14H20N2O2/c1-11-4-5-13(12(2)10-11)18-9-8-16-7-6-15(3)14(16)17/h4-5,10H,6-9H2,1-3H3
• InChIKey: NCVMTMYLTYEEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethylphenoxy)ethyl]-3-methylimidazolidin-2-one
• IUPAC传统名: 1-[2-(2,4-dimethylphenoxy)ethyl]-3-methylimidazolidin-2-one
• 别名: 1-[2-(2,4-dimethylphenoxy)ethyl]-3-methylimidazolidin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.41
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.030238
• LogD (pH = 7.4): 2.030238
• Log P: 2.030238
• 摩尔折射率: 71.395 cm^3
• 极化性: 27.199287 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4