2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 838446
• 分子式: C19H22ClFN4O3
• 平均质量: 408.8543832
• 单一同位素质量: 408.13644648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1c(Cl)cccc1F
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN4O3/c1-2-12-8-13(28-24-12)10-23-18(26)9-17-19(27)22-6-7-25(17)11-14-15(20)4-3-5-16(14)21/h3-5,8,17H,2,6-7,9-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: SGVFMDDLTSECGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-ethyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.989299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4993159
• LogD (pH = 7.4): 1.5682181
• Log P: 1.5691924
• 摩尔折射率: 102.8551 cm^3
• 极化性: 39.12416 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: 2.45
• LOG S: -2.28
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6