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

• ChemBase编号: 344392
• 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(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C20H20ClN3O4/c1-13(9-14-5-3-4-8-22-14)23-20(25)18-11-16(28-24-18)12-27-19-7-6-15(26-2)10-17(19)21/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,25)
• InChIKey: JWCSYYMAORRZMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3005085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.929715
• LogD (pH = 7.4): 2.972415
• Log P: 2.9729946
• 摩尔折射率: 104.3761 cm^3
• 极化性: 39.953785 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: -5.29
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7