2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 534593
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cc(OCC)ccc1)CC=C)C)C
• Canonical SMILES: C=CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H25N3O4/c1-5-10-22(13-14-8-7-9-15(11-14)26-6-2)17(23)12-16-18(24)21(4)19(25)20(16)3/h5,7-9,11,16H,1,6,10,12-13H2,2-4H3
• InChIKey: UGDDMBMADBEYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-ethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.170384
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2193531
• LogD (pH = 7.4): 1.2193531
• Log P: 1.2193532
• 摩尔折射率: 97.9715 cm^3
• 极化性: 37.62279 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8