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

• ChemBase编号: 601203
• 分子式: C19H22ClFN4O3
• 平均质量: 408.8543832
• 单一同位素质量: 408.13644648
• SMILES: N1(C(CC(=O)N(Cc2onc(c2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1noc(c1)CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H22ClFN4O3/c1-12-8-13(28-23-12)10-24(2)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,6-7,9-11H2,1-2H3,(H,22,27)
• InChIKey: FSAUWRWFNMPQSM-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.344318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0088124
• LogD (pH = 7.4): 1.0911596
• Log P: 1.0923327
• 摩尔折射率: 103.1249 cm^3
• 极化性: 39.124477 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: 2.11
• LOG S: -1.49
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6