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

• ChemBase编号: 402731
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)CC(=C)C
• InChI: InChI=1S/C16H28N6O2/c1-6-21(7-12(2)3)16(23)11-22-15(17-18-19-22)10-20-8-13(4)24-14(5)9-20/h13-14H,2,6-11H2,1,3-5H3/t13-,14+
• InChIKey: NPYSCXCMFFHPET-OKILXGFUSA-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-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3715504
• LogD (pH = 7.4): 0.43092442
• Log P: 0.4317364
• 摩尔折射率: 105.2099 cm^3
• 极化性: 35.500153 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: 0.21
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6