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

• ChemBase编号: 706915
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)CC1CCCCC1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-2-15-10-16(26-22-15)12-21-18(24)11-17-19(25)20-8-9-23(17)13-14-6-4-3-5-7-14/h10,14,17H,2-9,11-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: DBTQAIAEIOBNML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8849063
• LogD (pH = 7.4): 0.7930489
• Log P: 1.212256
• 摩尔折射率: 98.9663 cm^3
• 极化性: 38.21084 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: 2.52
• LOG S: -2.03
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6