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

• ChemBase编号: 327157
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C16H25N7O3/c1-11-5-14(26-18-11)8-21(4)16(24)10-23-15(17-19-20-23)9-22-6-12(2)25-13(3)7-22/h5,12-13H,6-10H2,1-4H3/t12-,13+
• InChIKey: WRBMNQUSHDNSKB-BETUJISGSA-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-[(3-methyl-1,2-oxazol-5-yl)methyl]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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8194832
• LogD (pH = 7.4): -0.7601049
• Log P: -0.75929284
• 摩尔折射率: 107.5402 cm^3
• 极化性: 35.80164 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: -0.41
• LOG S: -2.81
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6