N-{4-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide

• ChemBase编号: 352585
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1C(=O)NC(C1=O)CC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C17H22N4O5/c1-9(2)6-14(22)19-11-5-4-10(7-13(11)26-3)18-15(23)8-12-16(24)21-17(25)20-12/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,23)(H,19,22)(H2,20,21,24,25)
• InChIKey: KQZQCSPPKLGFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide
• IUPAC传统名: N-{4-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-2-methoxyphenyl}-3-methylbutanamide
• 别名: N-(4-{[(2,5-dioxoimidazolidin-4-yl)acetyl]amino}-2-methoxyphenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 9.622873
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.42316413
• LogD (pH = 7.4): 0.42063433
• Log P: 0.42319646
• 摩尔折射率: 94.9554 cm^3
• 极化性: 35.460526 Å^3
• 极化表面积: 125.63 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: 4
• Log P: -0.38
• LOG S: -2.83
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 7