N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide

• ChemBase编号: 561064
• 分子式: C15H16N8O2S
• 平均质量: 372.40494
• 单一同位素质量: 372.11169279
• SMILES: s1c(nnc1NC(=O)CNc1c(c2nnn[nH]2)cccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CNc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H16N8O2S/c24-12(17-15-21-20-14(26-15)11-6-3-7-25-11)8-16-10-5-2-1-4-9(10)13-18-22-23-19-13/h1-2,4-5,11,16H,3,6-8H2,(H,17,21,24)(H,18,19,22,23)
• InChIKey: XIHQFMXLFPEZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide
• IUPAC传统名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide
• 别名: N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-tetrazol-5-yl)phenyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 4.2408214
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.45803416
• LogD (pH = 7.4): -0.93571514
• Log P: 0.6648623
• 摩尔折射率: 110.9608 cm^3
• 极化性: 35.66079 Å^3
• 极化表面积: 130.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.85
• 极化表面积: 130.6 Å^2
• 可自由旋转的化学键: 6