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

• ChemBase编号: 436541
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)CC(=O)N2)Cc1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-3-7-22(11-15-18-6-8-21(15)2)17(24)19-13-4-5-14-12(9-13)10-16(23)20-14/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: XOJAMHSRFCVJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6576086
• LogD (pH = 7.4): 1.1881136
• Log P: 1.2057431
• 摩尔折射率: 93.9817 cm^3
• 极化性: 34.201645 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5