N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 384646
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-15-9-16(27-23-15)11-22-18(25)10-17-19(26)21-6-7-24(17)12-13-4-3-5-14(20)8-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3,(H,21,26)(H,22,25)
• InChIKey: IXSAAZNDELIEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.600822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53417194
• LogD (pH = 7.4): 0.9559295
• Log P: 0.9651478
• 摩尔折射率: 98.0503 cm^3
• 极化性: 37.186768 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.92
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6