(3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine

• ChemBase编号: 695339
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1c(onc1CSC)CN1[C@H](COCC1)CC
• Canonical SMILES: CSCc1noc(n1)CN1CCOC[C@@H]1CC
• InChI: InChI=1S/C11H19N3O2S/c1-3-9-7-15-5-4-14(9)6-11-12-10(8-17-2)13-16-11/h9H,3-8H2,1-2H3/t9-/m0/s1
• InChIKey: GIZDKUSHEYUABQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine
• 别名: (3S)-3-ethyl-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4351236
• LogD (pH = 7.4): 1.5649071
• Log P: 1.56684
• 摩尔折射率: 69.6657 cm^3
• 极化性: 26.590971 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.24
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5