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

• ChemBase编号: 461644
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)OC)CCn1cnnc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CCn1cnnc1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H23N5O3/c1-27-18(25)14-7-8-16-17(11-14)23(10-9-22-12-20-21-13-22)19(26)24(16)15-5-3-2-4-6-15/h7-8,11-13,15H,2-6,9-10H2,1H3
• InChIKey: ONVRQSVAXKQYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-cyclohexyl-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-cyclohexyl-2-oxo-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-cyclohexyl-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-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): 1.9843589
• LogD (pH = 7.4): 1.9846275
• Log P: 1.984631
• 摩尔折射率: 101.4228 cm^3
• 极化性: 37.75628 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 6