N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 715354
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)CCC2NC(=O)NC2=O)C)ccc1OC
• InChI: InChI=1S/C17H23N3O5/c1-20(15(21)7-5-12-16(22)19-17(23)18-12)9-8-11-4-6-13(24-2)14(10-11)25-3/h4,6,10,12H,5,7-9H2,1-3H3,(H2,18,19,22,23)
• InChIKey: MCDMGGHFNAQWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dioxo-4-imidazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.63724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10356301
• LogD (pH = 7.4): 0.10111528
• Log P: 0.10359438
• 摩尔折射率: 90.24 cm^3
• 极化性: 34.917522 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8