2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide

• ChemBase编号: 443673
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(c2c(o1)cccc2)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-10-11-6-4-5-7-13(11)24-14(10)9-18-15(21)8-12-16(22)20(3)17(23)19(12)2/h4-7,12H,8-9H2,1-3H3,(H,18,21)
• InChIKey: BDMJWACTAPJMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6763315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6578365
• LogD (pH = 7.4): 0.65783626
• Log P: 0.6578365
• 摩尔折射率: 86.4601 cm^3
• 极化性: 34.116478 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4