1-[(3S)-3-ethylmorpholin-4-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 824576
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CCC(=O)N1[C@H](COCC1)CC)c1cnccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N4O3/c1-2-13-11-22-9-8-20(13)15(21)6-5-14-18-16(19-23-14)12-4-3-7-17-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3/t13-/m0/s1
• InChIKey: XILGEONXEDRRRC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3S)-3-ethyl-4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2030349
• LogD (pH = 7.4): 1.2087479
• Log P: 1.2088213
• 摩尔折射率: 94.8952 cm^3
• 极化性: 32.59911 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5