1-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 401505
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21N3O5/c1-13(22)20-6-8-21(9-7-20)18(23)17-11-16(26-19-17)12-25-15-5-3-4-14(10-15)24-2/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: ZDPNYUPTLJUQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42477956
• LogD (pH = 7.4): 0.4247796
• Log P: 0.4247796
• 摩尔折射率: 93.7376 cm^3
• 极化性: 35.406418 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.35
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4