N-(2-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide

• ChemBase编号: 537896
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(c2cc(no2)C(=O)NCCNC(=O)c2ccc(cc2)F)c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H18FN5O3/c1-11-14(10-22-24(11)2)16-9-15(23-27-16)18(26)21-8-7-20-17(25)12-3-5-13(19)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: MLLKZOGDWCMANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-fluorobenzoyl)amino]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.011257
• LogD (pH = 7.4): 1.0113418
• Log P: 1.0113449
• 摩尔折射率: 108.4504 cm^3
• 极化性: 36.302048 Å^3
• 极化表面积: 102.05 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6