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

• ChemBase编号: 524391
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(nc(c1)O)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N5O4/c1-3-27-7-6-23-15-5-4-12(8-14(15)22-18(23)26)17(25)19-10-13-9-16(24)21-11(2)20-13/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,25)(H,22,26)(H,20,21,24)
• InChIKey: CBIHROZINGPQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.891757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.606553
• LogD (pH = 7.4): 1.6065465
• Log P: 1.6065602
• 摩尔折射率: 100.5514 cm^3
• 极化性: 36.75303 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: -0.58
• LOG S: -2.7
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 7