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

• ChemBase编号: 383362
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nc(c[nH]1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-26-8-7-23-15-6-5-13(9-14(15)21-18(23)25)17(24)22(3)11-16-19-10-12(2)20-16/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,20)(H,21,25)
• InChIKey: QYBXVKRMOOFVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019533165
• LogD (pH = 7.4): 0.5895668
• Log P: 0.60877335
• 摩尔折射率: 99.2605 cm^3
• 极化性: 36.550594 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.38
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7