2-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 821776
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(nc(c1)O)C)c2)C1CCCCC1
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc3c(c2)oc(n3)C2CCCCC2)nc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-23-16(12-19(26)24-13)9-10-22-20(27)15-7-8-17-18(11-15)28-21(25-17)14-5-3-2-4-6-14/h7-8,11-12,14H,2-6,9-10H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: VXBBAXFBLIJSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.007208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6570916
• LogD (pH = 7.4): 3.6570973
• Log P: 3.6571078
• 摩尔折射率: 104.714 cm^3
• 极化性: 40.7635 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5