2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 719213
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C19H23FN4O4/c1-23(12-14-5-8-28-22-14)18(25)10-17-19(26)21-6-7-24(17)11-13-3-4-15(27-2)9-16(13)20/h3-5,8-9,17H,6-7,10-12H2,1-2H3,(H,21,26)
• InChIKey: VARAQFFCSYGJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.805171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14465925
• LogD (pH = 7.4): 0.3571934
• Log P: 0.36071733
• 摩尔折射率: 99.7921 cm^3
• 极化性: 37.984085 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -0.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6