N-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 438911
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(=O)N(c2ccc(CC(=O)N(Cc3cc(OCC=C)ccc3)CC)cc2)CCN1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)Cc1ccc(cc1)N1CCNC1=O)CC
• InChI: InChI=1S/C23H27N3O3/c1-3-14-29-21-7-5-6-19(15-21)17-25(4-2)22(27)16-18-8-10-20(11-9-18)26-13-12-24-23(26)28/h3,5-11,15H,1,4,12-14,16-17H2,2H3,(H,24,28)
• InChIKey: OPBJHRHBYGZCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7266452
• LogD (pH = 7.4): 2.7266452
• Log P: 2.7266452
• 摩尔折射率: 113.5516 cm^3
• 极化性: 43.416775 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9