2-(2,5-dimethylphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

• ChemBase编号: 560064
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)N(CCNC(=O)C(Oc2c(ccc(c2)C)C)C)CCN1
• Canonical SMILES: CC(C(=O)NCCN1CCNC1=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C16H23N3O3/c1-11-4-5-12(2)14(10-11)22-13(3)15(20)17-6-8-19-9-7-18-16(19)21/h4-5,10,13H,6-9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: XREXIJHYXFWBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.632909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2700428
• LogD (pH = 7.4): 1.2700425
• Log P: 1.2700428
• 摩尔折射率: 83.7957 cm^3
• 极化性: 32.11322 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6