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

• ChemBase编号: 835219
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ncc(nc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H21N5O3/c1-3-26-7-6-23-16-5-4-13(8-15(16)22-18(23)25)17(24)21-11-14-10-19-12(2)9-20-14/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: WZCJTGVXPFPFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.733784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07651262
• LogD (pH = 7.4): 0.07652578
• Log P: 0.07652788
• 摩尔折射率: 97.246 cm^3
• 极化性: 36.102688 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7