methyl 2-(1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 328606
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-11-14(21-18(26-11)12-4-3-5-13(19)8-12)10-22-7-6-20-17(24)15(22)9-16(23)25-2/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: GPWLCDXERAULDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.283558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99077237
• LogD (pH = 7.4): 1.099497
• Log P: 1.1010776
• 摩尔折射率: 101.3885 cm^3
• 极化性: 35.58911 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.64
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5