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

• ChemBase编号: 347724
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(c2cc(no2)C(=O)N2CC(OCC2)Cc2cc(F)ccc2)c(n(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C20H21FN4O3/c1-13-17(11-22-24(13)2)19-10-18(23-28-19)20(26)25-6-7-27-16(12-25)9-14-4-3-5-15(21)8-14/h3-5,8,10-11,16H,6-7,9,12H2,1-2H3
• InChIKey: CYYQVMBOFDFRAR-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-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2132971
• LogD (pH = 7.4): 2.2133837
• Log P: 2.2133846
• 摩尔折射率: 113.3953 cm^3
• 极化性: 38.913536 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4