1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 353884
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(ncn1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H19N5O4/c1-2-26-6-5-22-14-4-3-11(7-13(14)21-17(22)25)16(24)18-9-12-8-15(23)20-10-19-12/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,18,24)(H,21,25)(H,19,20,23)
• InChIKey: SKMCQKCPEUHEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.74788254
• LogD (pH = 7.4): 0.74786013
• Log P: 0.7478844
• 摩尔折射率: 95.927 cm^3
• 极化性: 34.99733 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.13
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 7