2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide

• ChemBase编号: 636258
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(CN1C(=O)NCC1=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C15H15N3O4/c1-9-10-4-2-3-5-11(10)22-12(9)6-16-13(19)8-18-14(20)7-17-15(18)21/h2-5H,6-8H2,1H3,(H,16,19)(H,17,21)
• InChIKey: GKUWQAYESLHONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.757229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.014808849
• LogD (pH = 7.4): -0.014827398
• Log P: -0.014808611
• 摩尔折射率: 77.1187 cm^3
• 极化性: 30.447435 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.73
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4