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

• ChemBase编号: 576677
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n1(ncc(c1)CN(C(=O)CCc1cc(no1)Cl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN4O3/c1-22(18(24)7-6-16-9-17(19)21-26-16)11-13-10-20-23(12-13)14-4-3-5-15(8-14)25-2/h3-5,8-10,12H,6-7,11H2,1-2H3
• InChIKey: BPFPXMHZQLTYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.301422
• LogD (pH = 7.4): 2.301453
• Log P: 2.3014536
• 摩尔折射率: 100.3593 cm^3
• 极化性: 37.9068 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7