2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,2-oxazolidine

• ChemBase编号: 497707
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(C(=O)N2OCCC2)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C15H17N3O4/c1-20-12-4-2-5-13(9-12)21-10-11-8-14(17-16-11)15(19)18-6-3-7-22-18/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,16,17)
• InChIKey: XJKAIVOQWLVGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,2-oxazolidine
• IUPAC传统名: 2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-1,2-oxazolidine
• 别名: 2-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)isoxazolidine

理论计算性质

JChem

• Acid pKa: 9.78414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3299192
• LogD (pH = 7.4): 1.3281963
• Log P: 1.329942
• 摩尔折射率: 79.9083 cm^3
• 极化性: 30.157635 Å^3
• 极化表面积: 76.68 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: 1.6
• LOG S: -2.95
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4