N-(2,3-dihydro-1H-inden-2-yl)-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 786038
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)NC1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O3/c1-18(11-6-9-4-2-3-5-10(9)7-11)13(19)8-12-14(20)17-15(21)16-12/h2-5,11-12H,6-8H2,1H3,(H2,16,17,20,21)
• InChIKey: MJRPCVAJNGQIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.631514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22989954
• LogD (pH = 7.4): 0.22741938
• Log P: 0.22993128
• 摩尔折射率: 75.5384 cm^3
• 极化性: 29.109026 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.63
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3