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

• ChemBase编号: 627311
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O3/c1-2-18-12-19(30-26-18)14-25-22(28)13-21-23(29)24-10-11-27(21)15-17-8-5-7-16-6-3-4-9-20(16)17/h3-9,12,21H,2,10-11,13-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: JRLUYJXVNKOTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32607296
• LogD (pH = 7.4): 1.673186
• Log P: 1.8119226
• 摩尔折射率: 114.2841 cm^3
• 极化性: 44.948315 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: 2.77
• LOG S: -2.13
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6