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

• ChemBase编号: 623863
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N4O3/c1-23(11-13-5-8-27-22-13)16(25)9-15-18(26)21-6-7-24(15)10-12-3-2-4-14(19)17(12)20/h2-5,8,15H,6-7,9-11H2,1H3,(H,21,26)
• InChIKey: QWNKOCNAJBCRSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5426232
• LogD (pH = 7.4): 0.6593596
• Log P: 0.66109055
• 摩尔折射率: 93.5453 cm^3
• 极化性: 35.197887 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.2
• LOG S: -0.58
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6