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

• ChemBase编号: 530276
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1C(=O)OCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C17H22N4O5/c1-2-25-9-8-21-14-4-3-12(11-13(14)19-16(21)23)15(22)18-5-6-20-7-10-26-17(20)24/h3-4,11H,2,5-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: JOGRCNKFJZSDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2678624
• LogD (pH = 7.4): 0.2678607
• Log P: 0.26786262
• 摩尔折射率: 94.8228 cm^3
• 极化性: 35.16311 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.16
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 8