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

• ChemBase编号: 543498
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n(ccn1)CC)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H25N5O3/c1-4-23-9-8-20-17(23)13-22(3)18(25)14-6-7-16-15(12-14)21-19(26)24(16)10-11-27-5-2/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,21,26)
• InChIKey: VWYDQJLPJDQIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5236017
• LogD (pH = 7.4): 1.0412278
• Log P: 1.0578872
• 摩尔折射率: 104.3143 cm^3
• 极化性: 38.379192 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.59
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 8