2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase编号: 512115
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)c1nc2c(o1)cccc2)S(=O)(=O)C
• InChI: InChI=1S/C18H20N4O3S/c1-12-19-10-16(26(2,23)24)17(20-12)22-9-5-6-13(11-22)18-21-14-7-3-4-8-15(14)25-18/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3
• InChIKey: OJDZVHGIVXMZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC传统名: 2-[1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-1,3-benzoxazole
• 别名: 2-{1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 19.54498
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2944283
• LogD (pH = 7.4): 2.2946677
• Log P: 2.2946708
• 摩尔折射率: 98.8404 cm^3
• 极化性: 38.928802 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -5.12
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 3