N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 440543
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-11(2)13-7-12(24-18-13)8-16-15(23)10-22-14(17-19-20-22)9-21-5-3-4-6-21/h7,11H,3-6,8-10H2,1-2H3,(H,16,23)
• InChIKey: AEGKSFMEUCYRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.661717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84438205
• LogD (pH = 7.4): 0.015590026
• Log P: 0.051701088
• 摩尔折射率: 101.4738 cm^3
• 极化性: 33.235493 Å^3
• 极化表面积: 101.97 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: 8
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.87
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6