5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 509462
• 分子式: C20H20ClN3O4
• 平均质量: 401.8435
• 单一同位素质量: 401.11423382
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C20H20ClN3O4/c1-13-4-3-5-15(23-13)8-9-22-20(25)17-11-16(28-24-17)12-27-18-7-6-14(21)10-19(18)26-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: GSQXTYILVMLIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4988687
• LogD (pH = 7.4): 2.6847942
• Log P: 2.6877897
• 摩尔折射率: 104.5488 cm^3
• 极化性: 39.856705 Å^3
• 极化表面积: 86.48 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: 2.96
• LOG S: -5.96
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7