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

• ChemBase编号: 759376
• 分子式: C17H22N8O3
• 平均质量: 386.40838
• 单一同位素质量: 386.1814866
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H22N8O3/c26-16(18-10-14-19-17(28-21-14)13-6-5-9-27-13)12-25-15(20-22-23-25)11-24-7-3-1-2-4-8-24/h5-6,9H,1-4,7-8,10-12H2,(H,18,26)
• InChIKey: QMSGYBSMJOBBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.197805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.49181378
• LogD (pH = 7.4): 0.6450714
• Log P: 0.72212535
• 摩尔折射率: 123.1827 cm^3
• 极化性: 37.796085 Å^3
• 极化表面积: 128.0 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: 9
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.85
• 极化表面积: 128.0 Å^2
• 可自由旋转的化学键: 7