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

• ChemBase编号: 538000
• 分子式: C18H20ClFN4O3
• 平均质量: 394.8278032
• 单一同位素质量: 394.12079642
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H20ClFN4O3/c1-23(11-13-4-7-27-22-13)17(25)9-16-18(26)21-5-6-24(16)10-12-2-3-14(19)15(20)8-12/h2-4,7-8,16H,5-6,9-11H2,1H3,(H,21,26)
• InChIKey: JYLJHQIFBGDWHK-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.3766165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0016112
• LogD (pH = 7.4): 1.1206634
• Log P: 1.1224333
• 摩尔折射率: 98.1337 cm^3
• 极化性: 37.393642 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: -1.11
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6