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

• ChemBase编号: 833742
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(NC(CC1Cc2c(C1)cccc2)(C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H25N3O3/c1-19(2,11-12-9-13-5-3-4-6-14(13)10-12)22-16(23)8-7-15-17(24)21-18(25)20-15/h3-6,12,15H,7-11H2,1-2H3,(H,22,23)(H2,20,21,24,25)
• InChIKey: KIXNNPXLUFJPFD-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]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.638837
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6736645
• LogD (pH = 7.4): 1.6712258
• Log P: 1.6736958
• 摩尔折射率: 93.8625 cm^3
• 极化性: 36.30053 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6