2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 560825
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: C(=O)(N(Cc1cc(no1)c1cnccc1)C)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1onc(c1)c1cccnc1)C)O
• InChI: InChI=1S/C18H16ClN3O3/c1-22(18(24)17(23)12-4-2-6-14(19)8-12)11-15-9-16(21-25-15)13-5-3-7-20-10-13/h2-10,17,23H,11H2,1H3
• InChIKey: NUNZKSCNHPJHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.367554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9486982
• LogD (pH = 7.4): 1.9645019
• Log P: 1.9647127
• 摩尔折射率: 93.6636 cm^3
• 极化性: 37.021168 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5