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

• ChemBase编号: 584320
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C17H23N7O3/c1-11-7-12(3-4-14(11)27-2)10-24-6-5-18-17(26)13(24)8-16(25)19-9-15-20-22-23-21-15/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,18,26)(H,19,25)(H,20,21,22,23)
• InChIKey: BJZPFECNXWMWEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.9945939
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.399658
• LogD (pH = 7.4): -2.2340877
• Log P: -2.4460926
• 摩尔折射率: 100.388 cm^3
• 极化性: 37.2957 Å^3
• 极化表面积: 125.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 3
• Log P: -1.3
• LOG S: -2.12
• 极化表面积: 125.13 Å^2