N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 529584
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(NC(CC1Cc2c(C1)cccc2)(C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H23N3O3/c1-18(2,9-12-7-13-5-3-4-6-14(13)8-12)20-15(22)11-21-16(23)10-19-17(21)24/h3-6,12H,7-11H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: PSMPOTLGIOOVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.310602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1597415
• LogD (pH = 7.4): 1.1597364
• Log P: 1.1597416
• 摩尔折射率: 89.5595 cm^3
• 极化性: 34.464527 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5