5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 535751
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-22(9-11-5-6-26-21-11)17(23)15-7-12(19-20-15)10-25-16-4-3-13(24-2)8-14(16)18/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: DTGDIDXVCAHNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 95.9989 cm^3
• 极化性: 35.885685 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.080923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0649269
• LogD (pH = 7.4): 2.0640569
• Log P: 2.0649393

Provided by Chembridge

• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.85