N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 749044
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CC(=O)N(CCCOc2cc(ccc2)CC)C)CCN1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)CN1CCNC1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-3-14-6-4-7-15(12-14)23-11-5-9-19(2)16(21)13-20-10-8-18-17(20)22/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,18,22)
• InChIKey: WYIDFFRJLGSUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-2-(2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.791801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91606164
• LogD (pH = 7.4): 0.91606146
• Log P: 0.91606164
• 摩尔折射率: 88.6237 cm^3
• 极化性: 34.024036 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8