4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)morpholine

• ChemBase编号: 856288
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c2cc(no2)C(=O)N2CC(c3ccc(cc3)F)OCC2)c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H19FN4O3/c1-12-15(10-21-23(12)2)17-9-16(22-27-17)19(25)24-7-8-26-18(11-24)13-3-5-14(20)6-4-13/h3-6,9-10,18H,7-8,11H2,1-2H3
• InChIKey: DRUPGNROIQLXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)morpholine
• IUPAC传统名: 4-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(4-fluorophenyl)morpholine
• 别名: 4-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-2-(4-fluorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9246359
• LogD (pH = 7.4): 1.9247224
• Log P: 1.9247235
• 摩尔折射率: 108.6403 cm^3
• 极化性: 37.07684 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3