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

• ChemBase编号: 625003
• 分子式: C18H20ClFN4O3
• 平均质量: 394.8278032
• 单一同位素质量: 394.12079642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCc1onc(c1)C
• InChI: InChI=1S/C18H20ClFN4O3/c1-11-6-13(27-23-11)9-22-17(25)8-16-18(26)21-4-5-24(16)10-12-2-3-14(19)15(20)7-12/h2-3,6-7,16H,4-5,8-10H2,1H3,(H,21,26)(H,22,25)
• InChIKey: JDGNHVBSNHDXCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7703786
• LogD (pH = 7.4): 0.8672435
• Log P: 0.86865664
• 摩尔折射率: 98.2282 cm^3
• 极化性: 37.31874 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: 1.92
• LOG S: -2.23
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6