5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzoxazole

• ChemBase编号: 498067
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1c(oc2c1cc(CCc1c([nH]nc1C)C)cc2)C
• Canonical SMILES: Cc1nc2c(o1)ccc(c2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N3O/c1-9-13(10(2)18-17-9)6-4-12-5-7-15-14(8-12)16-11(3)19-15/h5,7-8H,4,6H2,1-3H3,(H,17,18)
• InChIKey: WHEDYZGFONJCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzoxazole
• IUPAC传统名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzoxazole
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 16.388868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6106458
• LogD (pH = 7.4): 2.6143608
• Log P: 2.6144083
• 摩尔折射率: 74.9306 cm^3
• 极化性: 29.043812 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.9
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3