2-(3-chlorophenyl)-5-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 481242
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(n2nccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CC(C1)n1cccn1)C
• InChI: InChI=1S/C17H17ClN4O/c1-12-16(11-21-9-15(10-21)22-7-3-6-19-22)20-17(23-12)13-4-2-5-14(18)8-13/h2-8,15H,9-11H2,1H3
• InChIKey: DSWNQXOPZOTIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-5-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-5-methyl-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-5-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.342261
• LogD (pH = 7.4): 2.8708286
• Log P: 2.884205
• 摩尔折射率: 110.5376 cm^3
• 极化性: 34.69908 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.08
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4