3-(1-ethyl-2-methyl-1H-indol-5-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 454258
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(cc2c1ccc(NC(=O)NCCN1C(=O)NCC1)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H23N5O2/c1-3-22-12(2)10-13-11-14(4-5-15(13)22)20-16(23)18-6-8-21-9-7-19-17(21)24/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,24)(H2,18,20,23)
• InChIKey: HNASWXUIEBZQGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212892
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.9440385
• LogD (pH = 7.4): 0.94403785
• Log P: 0.9440385
• 摩尔折射率: 94.2706 cm^3
• 极化性: 35.889153 Å^3
• 极化表面积: 78.4 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: 3
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 78.4 Å^2
• 可自由旋转的化学键: 5