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

• ChemBase编号: 439555
• 分子式: C18H20ClFN4O3
• 平均质量: 394.8278032
• 单一同位素质量: 394.12079642
• SMILES: N1(C(CC(=O)N(Cc2nocc2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)Cc1ccon1
• InChI: InChI=1S/C18H20ClFN4O3/c1-23(10-12-5-8-27-22-12)17(25)9-16-18(26)21-6-7-24(16)11-13-14(19)3-2-4-15(13)20/h2-5,8,16H,6-7,9-11H2,1H3,(H,21,26)
• InChIKey: NMDQDICAXPJTMV-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.378628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.035873
• LogD (pH = 7.4): 1.1212143
• Log P: 1.1224333
• 摩尔折射率: 98.1337 cm^3
• 极化性: 37.37562 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: 1.84
• LOG S: -1.04
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6