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

• ChemBase编号: 616053
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Cc1nc2c(o1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21-12(3)13(11(2)20-21)10-18-16(22)9-17-19-14-7-5-6-8-15(14)23-17/h5-8H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: QWVNQOOQPMIFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5900191
• LogD (pH = 7.4): 1.59194
• Log P: 1.5919646
• 摩尔折射率: 98.2326 cm^3
• 极化性: 34.080566 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5