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

• ChemBase编号: 773002
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1noc(c1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C18H22N4O4/c1-4-25-8-7-22-16-6-5-13(10-15(16)19-18(22)24)17(23)21(3)11-14-9-12(2)26-20-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,24)
• InChIKey: DWBJUEZYYIEARM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1682839
• LogD (pH = 7.4): 1.1682835
• Log P: 1.1682854
• 摩尔折射率: 98.4567 cm^3
• 极化性: 35.74943 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: 0.06
• LOG S: -2.21
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7