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

• ChemBase编号: 644399
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H19N3O4/c1-16(2)7-10-5-9(3-4-12(10)23-16)8-17-13(20)6-11-14(21)19-15(22)18-11/h3-5,11H,6-8H2,1-2H3,(H,17,20)(H2,18,19,21,22)
• InChIKey: HZSVJVNVONKDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19727528
• LogD (pH = 7.4): 0.19476591
• Log P: 0.19730736
• 摩尔折射率: 81.7367 cm^3
• 极化性: 31.57805 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.16
• LOG S: -2.96
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4