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

• ChemBase编号: 858501
• 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)Cc1nc(nn1C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nc(nn1C)C)C(=O)OC
• InChI: InChI=1S/C17H21N5O4/c1-11-18-15(20(2)19-11)10-22-14-9-12(16(23)26-4)5-6-13(14)21(17(22)24)7-8-25-3/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: RKWWCFXSHYYDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): 1.791921
• LogD (pH = 7.4): 1.792312
• Log P: 1.792317
• 摩尔折射率: 105.9369 cm^3
• 极化性: 35.3764 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7