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

• ChemBase编号: 834974
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-15-10-17(28-23-15)12-22-19(25)11-18-20(26)21-7-8-24(18)13-14-5-4-6-16(9-14)27-2/h4-6,9-10,18H,3,7-8,11-13H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: BVBVINZLOYOOEW-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-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.095902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0017764212
• LogD (pH = 7.4): 0.645474
• Log P: 0.6647746
• 摩尔折射率: 104.2971 cm^3
• 极化性: 40.005558 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.45
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6