1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 587738
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1C(=O)NCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H23N5O4/c1-2-26-10-9-22-14-4-3-12(11-13(14)20-17(22)25)15(23)18-5-7-21-8-6-19-16(21)24/h3-4,11H,2,5-10H2,1H3,(H,18,23)(H,19,24)(H,20,25)
• InChIKey: AHEIOGRSCQEYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.640873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4612982
• LogD (pH = 7.4): -0.46130034
• Log P: -0.461298
• 摩尔折射率: 96.7726 cm^3
• 极化性: 35.58203 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -2.8
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 8