1-(2-ethoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 679724
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1oncc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C17H20N4O4/c1-3-24-9-8-21-15-5-4-12(10-14(15)19-17(21)23)16(22)20(2)11-13-6-7-18-25-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: AOCXOHPOGWKDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-(isoxazol-5-ylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.74451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8072528
• LogD (pH = 7.4): 0.8072514
• Log P: 0.80725324
• 摩尔折射率: 93.7067 cm^3
• 极化性: 33.99438 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.95
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7