2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 344874
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O3/c1-26-12-4-2-3-11(7-12)10-23-6-5-17-16(25)13(23)8-15(24)18-9-14-19-21-22-20-14/h2-4,7,13H,5-6,8-10H2,1H3,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: OOSMIZPALFPOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 3.9937918
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8644946
• LogD (pH = 7.4): -2.74222
• Log P: -2.9085622
• 摩尔折射率: 95.3468 cm^3
• 极化性: 35.539276 Å^3
• 极化表面积: 125.13 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: 7
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.63
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 7