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

• ChemBase编号: 389944
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1nocc1
• InChI: InChI=1S/C17H19FN4O3/c18-13-3-1-2-12(8-13)11-22-6-5-19-17(24)15(22)9-16(23)20-10-14-4-7-25-21-14/h1-4,7-8,15H,5-6,9-11H2,(H,19,24)(H,20,23)
• InChIKey: RWMZTVQYWWBPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6936035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14884475
• LogD (pH = 7.4): 0.2850713
• Log P: 0.2947125
• 摩尔折射率: 88.4322 cm^3
• 极化性: 33.60725 Å^3
• 极化表面积: 87.47 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: -0.98
• LOG S: -2.2
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6