5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 351060
• 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)OC)Cl)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C20H20ClN3O4/c1-13(8-14-4-3-7-22-11-14)23-20(25)18-10-16(28-24-18)12-27-19-6-5-15(26-2)9-17(19)21/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,25)
• InChIKey: BDXOFNBCGDBFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8526232
• LogD (pH = 7.4): 2.9418664
• Log P: 2.9431713
• 摩尔折射率: 104.9539 cm^3
• 极化性: 39.9533 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: 2.89
• LOG S: -5.07
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7