2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 789322
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C1(=O)N(CCNC(=O)CC2c3c(CC2)cccc3)CCN1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O2/c20-15(17-7-9-19-10-8-18-16(19)21)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13H,5-11H2,(H,17,20)(H,18,21)
• InChIKey: NSZNDKNUJKFXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.839886
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.77315515
• LogD (pH = 7.4): 0.7731551
• Log P: 0.7731553
• 摩尔折射率: 80.3678 cm^3
• 极化性: 30.767223 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5