2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-ethylpropanamide

• ChemBase编号: 523711
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C18H21N3O5/c1-4-19-17(23)11(2)20-18(24)16-9-15(26-21-16)10-25-14-7-5-6-13(8-14)12(3)22/h5-9,11H,4,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: SIVSIVNYBOYTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-ethylpropanamide
• IUPAC传统名: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-ethylpropanamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[2-(ethylamino)-1-methyl-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.255103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66269726
• LogD (pH = 7.4): 0.662692
• Log P: 0.6626974
• 摩尔折射率: 94.5052 cm^3
• 极化性: 35.504913 Å^3
• 极化表面积: 110.53 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: 2
• Log P: 0.07
• LOG S: -3.19
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8