N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 473853
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H16N6O3/c22-15(11-4-1-2-6-21-14(11)17-19-20-21)16-9-10-8-13(24-18-10)12-5-3-7-23-12/h3,5,7-8,11H,1-2,4,6,9H2,(H,16,22)
• InChIKey: VELHMSLEISQDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5412925
• LogD (pH = 7.4): 0.5412915
• Log P: 0.5412926
• 摩尔折射率: 96.0202 cm^3
• 极化性: 32.172516 Å^3
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.37
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 4