N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 733681
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NC(CC1Cc2c(C1)cccc2)(C)C)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NC(CC1Cc2c(C1)cccc2)(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,12-13-9-14-7-5-6-8-15(14)10-13)21-17(24)11-16-18(25)23(4)19(26)22(16)3/h5-8,13,16H,9-12H2,1-4H3,(H,21,24)
• InChIKey: NUILPZYTUDYSNV-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-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.190521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8323866
• LogD (pH = 7.4): 1.8323866
• Log P: 1.8323867
• 摩尔折射率: 98.9009 cm^3
• 极化性: 38.13745 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5