2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 572664
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C19H24N4O4/c1-2-26-17-6-4-3-5-14(17)13-23-9-8-20-19(25)16(23)11-18(24)21-12-15-7-10-27-22-15/h3-7,10,16H,2,8-9,11-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: VGTFEVQBLVVJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.276256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17697312
• LogD (pH = 7.4): 0.33834112
• Log P: 0.3511473
• 摩尔折射率: 99.4276 cm^3
• 极化性: 38.249405 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: -0.59
• LOG S: -2.72
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8