1-(2-ethoxyethyl)-N-methyl-N-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 673582
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CC(C)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-5-23-9-8-20-15-7-6-13(10-14(15)18-17(20)22)16(21)19(4)11-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,18,22)
• InChIKey: HXVRITSDIIUFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0425365
• LogD (pH = 7.4): 2.0425348
• Log P: 2.0425367
• 摩尔折射率: 91.5188 cm^3
• 极化性: 33.87383 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.71
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7