3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 556439
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)Nc2cc3c(cc2)CCC3)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H23N3O2/c25-20-5-2-12-24(20)19-10-6-15(7-11-19)14-22-21(26)23-18-9-8-16-3-1-4-17(16)13-18/h6-11,13H,1-5,12,14H2,(H2,22,23,26)
• InChIKey: BBDNHNUCYJHNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.885361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1620247
• LogD (pH = 7.4): 3.1620247
• Log P: 3.1620247
• 摩尔折射率: 102.8624 cm^3
• 极化性: 38.40447 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4