5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 507644
• 分子式: C20H23ClN4O4
• 平均质量: 418.87402
• 单一同位素质量: 418.14078292
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H23ClN4O4/c1-12-16(13(2)23-22-12)7-8-25(3)20(26)17-10-15(29-24-17)11-28-18-6-5-14(21)9-19(18)27-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,23)
• InChIKey: HIPDCNBENUFCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5996673
• LogD (pH = 7.4): 2.6030173
• Log P: 2.6030602
• 摩尔折射率: 111.0173 cm^3
• 极化性: 41.193558 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.06
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7