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

• ChemBase编号: 650471
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H16N4O4/c1-23-11-2-3-12-9(5-11)4-10(18-12)6-16-13(20)8-19-14(21)7-17-15(19)22/h2-5,18H,6-8H2,1H3,(H,16,20)(H,17,22)
• InChIKey: JYONTJQMIXUNAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.054535
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7462628
• LogD (pH = 7.4): -0.74627215
• Log P: -0.74626267
• 摩尔折射率: 80.7861 cm^3
• 极化性: 32.026165 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: -0.69
• LOG S: -2.23
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5