4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine

• ChemBase编号: 827665
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(nc(on1)CN1CCSCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: S1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3OS/c1-3-7-16(8-4-1)19(17-9-5-2-6-10-17)20-21-18(24-22-20)15-23-11-13-25-14-12-23/h1-10,19H,11-15H2
• InChIKey: RJZOBFPQOLOBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
• 别名: 4-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5757012
• LogD (pH = 7.4): 4.197461
• Log P: 4.2154827
• 摩尔折射率: 103.9197 cm^3
• 极化性: 39.446587 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.84
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5