2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 626097
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC(CO)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-4-26-16-8-6-5-7-14(16)12-22-10-9-20-18(25)15(22)11-17(24)21-19(2,3)13-23/h5-8,15,23H,4,9-13H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: MMJZMURHFOOBLW-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-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.036066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.33348662
• LogD (pH = 7.4): 0.1751905
• Log P: 0.18770656
• 摩尔折射率: 99.2445 cm^3
• 极化性: 38.793255 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8