2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase编号: 595871
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-12-10-14(22-19-12)11-20-8-6-13(7-9-20)17-18-15-4-2-3-5-16(15)21-17/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: QQRAAKXDFAADQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29379907
• LogD (pH = 7.4): 1.4550627
• Log P: 2.0699458
• 摩尔折射率: 83.4137 cm^3
• 极化性: 32.9264 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.21
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3