2-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylacetamide

• ChemBase编号: 743357
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(CCCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C16H21N3O5/c1-18(15(21)11-19-10-14(20)17-16(19)22)8-3-9-24-13-6-4-12(23-2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,17,20,22)
• InChIKey: SWWCEVRUVPMISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylacetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylacetamide
• 别名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56184626
• LogD (pH = 7.4): -0.5644061
• Log P: -0.5618135
• 摩尔折射率: 85.5238 cm^3
• 极化性: 33.08939 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.49
• LOG S: -2.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8