N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 663895
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(ncc(c1)C(NC(=O)Cc1onc(c1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(NC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12-7-17(25-21-12)9-18(23)20-13(2)14-10-19-22(11-14)15-5-4-6-16(8-15)24-3/h4-8,10-11,13H,9H2,1-3H3,(H,20,23)
• InChIKey: YBVDNGJIBOELPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.60033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.512805
• LogD (pH = 7.4): 1.5128392
• Log P: 1.5128397
• 摩尔折射率: 93.8518 cm^3
• 极化性: 35.840843 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6