2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 403769
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(no1)C(C)C)CC1CCCCC1
• Canonical SMILES: CC(c1noc(c1)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-14(2)17-10-16(27-23-17)12-22-19(25)11-18-20(26)21-8-9-24(18)13-15-6-4-3-5-7-15/h10,14-15,18H,3-9,11-13H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: PBXAVNFAFHJKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.422516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3414304
• LogD (pH = 7.4): 1.3363518
• Log P: 1.7552422
• 摩尔折射率: 103.5408 cm^3
• 极化性: 40.04586 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: 2.92
• LOG S: -2.46
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6