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

• ChemBase编号: 676889
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C(C)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C(C)C)C
• InChI: InChI=1S/C16H23N3O3/c1-5-22-9-8-19-14-7-6-12(10-13(14)17-16(19)21)15(20)18(4)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,21)
• InChIKey: WETVRTLDBUNUDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5716164
• LogD (pH = 7.4): 1.5716147
• Log P: 1.5716166
• 摩尔折射率: 86.942 cm^3
• 极化性: 32.038074 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.19
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6