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

• ChemBase编号: 848599
• 分子式: C21H23N7O3
• 平均质量: 421.45242
• 单一同位素质量: 421.18623763
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C21H23N7O3/c29-20(23-13-19-24-26-27-25-19)12-18-21(30)22-9-10-28(18)14-15-5-4-8-17(11-15)31-16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H,22,30)(H,23,29)(H,24,25,26,27)
• InChIKey: IRBREOWQGANKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.993626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1712292
• LogD (pH = 7.4): -1.0813992
• Log P: -1.211998
• 摩尔折射率: 115.1244 cm^3
• 极化性: 43.29372 Å^3
• 极化表面积: 125.13 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: 7
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.86
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 8