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

• ChemBase编号: 784871
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1c(C)cccc1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccccc1C)CC
• InChI: InChI=1S/C22H27N3O3/c1-4-24(15-18-9-7-6-8-16(18)3)21(26)17-10-11-20-19(14-17)23-22(27)25(20)12-13-28-5-2/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,27)
• InChIKey: NGNBJKSIUDGLER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.392936
• LogD (pH = 7.4): 3.3929343
• Log P: 3.392936
• 摩尔折射率: 112.177 cm^3
• 极化性: 41.52966 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.31
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8