2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 346241
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C15H23N7O3/c1-11-6-21(7-12(2)25-11)9-14-16-18-19-22(14)10-15(23)20(3)8-13-4-5-24-17-13/h4-5,11-12H,6-10H2,1-3H3/t11-,12+
• InChIKey: NGANLXHCPLVSTM-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.78937835
• LogD (pH = 7.4): -0.73000425
• Log P: -0.72919226
• 摩尔折射率: 102.549 cm^3
• 极化性: 34.051468 Å^3
• 极化表面积: 102.41 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: 8
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.31
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6