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

• ChemBase编号: 709801
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCC(C)C)Cc1nc(nn1C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1nc(nn1C)C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)8-9-23-15-7-6-14(18(25)27-5)10-16(15)24(19(23)26)11-17-20-13(3)21-22(17)4/h6-7,10,12H,8-9,11H2,1-5H3
• InChIKey: UFXFFDBCTPJGLG-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-(3-methylbutyl)-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-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4821498
• LogD (pH = 7.4): 3.482541
• Log P: 3.482546
• 摩尔折射率: 113.3156 cm^3
• 极化性: 38.309002 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7