1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 697221
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3c(cc2)CCC3)CCN1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCN1CCNC1=O
• InChI: InChI=1S/C15H20N4O2/c20-14(16-6-8-19-9-7-17-15(19)21)18-13-5-4-11-2-1-3-12(11)10-13/h4-5,10H,1-3,6-9H2,(H,17,21)(H2,16,18,20)
• InChIKey: YOEOKBLGGBKVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.536478
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.0729167
• LogD (pH = 7.4): 1.0729164
• Log P: 1.0729167
• 摩尔折射率: 81.2703 cm^3
• 极化性: 29.989952 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.93
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4