1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 825131
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)CCC2)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-3-10-22(13-17-19-9-11-21(17)2)18(23)20-16-8-7-14-5-4-6-15(14)12-16/h7-9,11-12H,3-6,10,13H2,1-2H3,(H,20,23)
• InChIKey: UVKMGOAIJCSICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(2,3-dihydro-1H-inden-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.69294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5664897
• LogD (pH = 7.4): 3.0969956
• Log P: 3.1146243
• 摩尔折射率: 93.336 cm^3
• 极化性: 34.672886 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.96
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5