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

• ChemBase编号: 418898
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C1)Oc1ccccc1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CC(C1)Oc1ccccc1)Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-8-16(21-25-12)17-15(18(19)22(2)20-17)11-23-9-14(10-23)24-13-6-4-3-5-7-13/h3-8,14H,9-11H2,1-2H3
• InChIKey: SHFWBPLNISFWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7122004
• LogD (pH = 7.4): 3.166529
• Log P: 3.1768825
• 摩尔折射率: 107.5473 cm^3
• 极化性: 37.95283 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 1.99
• LOG S: -2.51
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5