3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 624555
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c24-19(23-9-11-26-12-10-23)8-7-18-22-21-17(25-18)6-5-14-13-20-16-4-2-1-3-15(14)16/h1-4,13,20H,5-12H2
• InChIKey: AXNGUMKWSRYBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 3-(2-{5-[3-oxo-3-(4-thiomorpholinyl)propyl]-1,3,4-oxadiazol-2-yl}ethyl)-1H-indole

理论计算性质

Provided by Chembridge

• Log P: 0.3
• LOG S: -4.9
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 104.1434 cm^3
• 极化性: 40.187344 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4049164
• LogD (pH = 7.4): 1.4049165
• Log P: 1.4049165