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

• ChemBase编号: 366093
• 分子式: C15H24N8O4
• 平均质量: 380.40226
• 单一同位素质量: 380.19205129
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H24N8O4/c1-10-5-22(6-11(2)26-10)7-13-18-20-21-23(13)8-14(24)16-4-12-17-15(9-25-3)27-19-12/h10-11H,4-9H2,1-3H3,(H,16,24)/t10-,11+
• InChIKey: CJILDKWKUJPGPA-PHIMTYICSA-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-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.099907
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.153727
• LogD (pH = 7.4): -1.0943545
• Log P: -1.0935345
• 摩尔折射率: 107.7534 cm^3
• 极化性: 35.80463 Å^3
• 极化表面积: 133.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.37
• 极化表面积: 133.32 Å^2
• 可自由旋转的化学键: 8