2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 465636
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C22H20N4O4/c1-28-18-5-3-15-4-6-19(10-16(15)9-18)29-14-21-24-20(13-30-21)22(27)25-11-17(12-25)26-8-2-7-23-26/h2-10,13,17H,11-12,14H2,1H3
• InChIKey: BVOANPWYBXYVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]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): 2.1884568
• LogD (pH = 7.4): 2.1885753
• Log P: 2.1885767
• 摩尔折射率: 119.277 cm^3
• 极化性: 42.47895 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: 0.45
• LOG S: -2.53
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6