2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 792658
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(=O)N(CCNC(=O)c2c(OCC(=C)C)cccc2)CCN1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O3/c1-12(2)11-22-14-6-4-3-5-13(14)15(20)17-7-9-19-10-8-18-16(19)21/h3-6H,1,7-11H2,2H3,(H,17,20)(H,18,21)
• InChIKey: UVYBOLRHZWABRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.296372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82864636
• LogD (pH = 7.4): 0.82864594
• Log P: 0.8286465
• 摩尔折射率: 83.8357 cm^3
• 极化性: 31.805721 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7