2-cyclohexyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 819591
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1c(oc2c1ccc(C(=O)NCc1[nH]c(nn1)c1ccccc1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-22(24-14-20-26-21(28-27-20)15-7-3-1-4-8-15)17-11-12-18-19(13-17)30-23(25-18)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,24,29)(H,26,27,28)
• InChIKey: WITZWAKTPRTEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.203938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3740323
• LogD (pH = 7.4): 3.3682997
• Log P: 3.3742368
• 摩尔折射率: 124.5533 cm^3
• 极化性: 44.540577 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 3.96
• LOG S: -6.79
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5