methyl 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 635980
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-8-20(9-12(2)23-11)10-15-18-16(19-24-15)13-4-6-14(7-5-13)17(21)22-3/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
• InChIKey: QUGPQXMYDBBPOG-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.255713
• LogD (pH = 7.4): 2.8163524
• Log P: 2.8312094
• 摩尔折射率: 99.8923 cm^3
• 极化性: 34.53785 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.17
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4