2-(4-methoxyphenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 375308
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H18N4O4/c1-24-14-3-5-15(6-4-14)25-12-17-20-16(11-26-17)18(23)21-9-13(10-21)22-8-2-7-19-22/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: JGZDRQKZXYSOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(4-methoxyphenoxy)methyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.19898
• LogD (pH = 7.4): 1.1990986
• Log P: 1.1991
• 摩尔折射率: 102.8268 cm^3
• 极化性: 35.048416 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.47
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6