2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 455926
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H20N4O4/c1-17(2)15(23)21(16(24)20-17)9-14(22)18-8-11-6-10-7-12(25-3)4-5-13(10)19-11/h4-7,19H,8-9H2,1-3H3,(H,18,22)(H,20,24)
• InChIKey: ZKMIRPXTWXRVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.539187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.25526705
• LogD (pH = 7.4): 0.2552363
• Log P: 0.25526744
• 摩尔折射率: 89.9933 cm^3
• 极化性: 35.6954 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.32
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5