N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 362734
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c(c(OC)ccc1)OC)C)C
• Canonical SMILES: COc1c(CCNC(=O)CC2N(C)C(=O)N(C2=O)C)cccc1OC
• InChI: InChI=1S/C17H23N3O5/c1-19-12(16(22)20(2)17(19)23)10-14(21)18-9-8-11-6-5-7-13(24-3)15(11)25-4/h5-7,12H,8-10H2,1-4H3,(H,18,21)
• InChIKey: QNXWMLFGGYVLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.182905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038609225
• LogD (pH = 7.4): 0.03860917
• Log P: 0.03860924
• 摩尔折射率: 90.3817 cm^3
• 极化性: 34.917667 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7