N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 400077
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H23N5O2/c1-3-14-19-11(2)15(23-14)16(22)17-9-13-20-18-10-21(13)12-7-5-4-6-8-12/h10,12H,3-9H2,1-2H3,(H,17,22)
• InChIKey: AFVOFCXPJPIGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60597736
• LogD (pH = 7.4): 0.60608834
• Log P: 0.6060899
• 摩尔折射率: 87.3006 cm^3
• 极化性: 32.190845 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.06
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5