2-cyclohexyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 329657
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(cc(n1)C)C)c2)C1CCCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H24N4O2/c1-13-10-14(2)24-19(23-13)12-22-20(26)16-8-9-17-18(11-16)27-21(25-17)15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,22,26)
• InChIKey: CBDKMQFYGDTUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3198252
• LogD (pH = 7.4): 3.320127
• Log P: 3.3201308
• 摩尔折射率: 102.3117 cm^3
• 极化性: 40.07136 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.46
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4