2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 492965
• 分子式: C19H22F2N4O3
• 平均质量: 392.3997864
• 单一同位素质量: 392.16599702
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(c1)C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O3/c1-12-7-14(28-23-12)11-24(2)18(26)9-17-19(27)22-5-6-25(17)10-13-3-4-15(20)16(21)8-13/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,22,27)
• InChIKey: DBGHFPZRQHESSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.339038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4684241
• LogD (pH = 7.4): 0.62848634
• Log P: 0.6309899
• 摩尔折射率: 98.5365 cm^3
• 极化性: 36.943863 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: 1.47
• LOG S: -1.37
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6