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

• ChemBase编号: 448742
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C16H23N7O3/c1-11-4-5-12(26-11)10-23-8-7-18-16(25)13(23)9-15(24)17-6-2-3-14-19-21-22-20-14/h4-5,13H,2-3,6-10H2,1H3,(H,17,24)(H,18,25)(H,19,20,21,22)
• InChIKey: XBAJAVFRTATARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.142451
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4303977
• LogD (pH = 7.4): -2.7749133
• Log P: -2.5067198
• 摩尔折射率: 95.8786 cm^3
• 极化性: 35.36674 Å^3
• 极化表面积: 129.04 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: -1.66
• LOG S: -1.73
• 极化表面积: 129.04 Å^2
• 可自由旋转的化学键: 8