methyl 3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 576181
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1n(cnn1)CC
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nncn1CC)C(=O)OC
• InChI: InChI=1S/C17H21N5O4/c1-4-20-11-18-19-15(20)10-22-14-9-12(16(23)26-3)5-6-13(14)21(17(22)24)7-8-25-2/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: FRIBRKSBTRDNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49099404
• LogD (pH = 7.4): 0.49111003
• Log P: 0.49111152
• 摩尔折射率: 96.0513 cm^3
• 极化性: 35.46025 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 8