2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase编号: 557672
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-2-18-20-10-7-15(21-18)13-23-11-8-14(9-12-23)19-22-16-5-3-4-6-17(16)24-19/h3-7,10,14H,2,8-9,11-13H2,1H3
• InChIKey: XZCIAVZDQOMMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5500636
• LogD (pH = 7.4): 3.0103686
• Log P: 3.2033842
• 摩尔折射率: 92.8961 cm^3
• 极化性: 37.014206 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.11
• LOG S: -2.35
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4