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

• ChemBase编号: 731304
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4O2/c1-11-8-21(9-12(2)22-11)10-16-19-17(20-23-16)14-4-3-5-15-13(14)6-7-18-15/h3-7,11-12,18H,8-10H2,1-2H3/t11-,12+
• InChIKey: NSIMXSKANNSITR-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.955037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1949923
• LogD (pH = 7.4): 2.8735247
• Log P: 2.894939
• 摩尔折射率: 98.9535 cm^3
• 极化性: 35.307175 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.49
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3