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

• ChemBase编号: 590558
• 分子式: C13H24N6O2
• 平均质量: 296.36866
• 单一同位素质量: 296.19607404
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1(C)COC1
• InChI: InChI=1S/C13H24N6O2/c1-10(2)18(4)5-11-15-16-17-19(11)6-12(20)14-7-13(3)8-21-9-13/h10H,5-9H2,1-4H3,(H,14,20)
• InChIKey: ZPFPOAZPORIVPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.74216
• 摩尔折射率: 91.5568 cm^3
• 极化性: 30.248617 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.163814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7971591
• LogD (pH = 7.4): -0.79551554

Provided by Chembridge

• Log P: -0.85
• LOG S: -1.95
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1