4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholine

• ChemBase编号: 850598
• 分子式: C10H15N3OS
• 平均质量: 225.3106
• 单一同位素质量: 225.09358312
• SMILES: n1c(noc1CN1CCSCC1)C1CC1
• Canonical SMILES: S1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C10H15N3OS/c1-2-8(1)10-11-9(14-12-10)7-13-3-5-15-6-4-13/h8H,1-7H2
• InChIKey: SRTDAWMRANLOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholine
• IUPAC传统名: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholine
• 别名: 4-[(3-cyclopropyl-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): 0.8027807
• LogD (pH = 7.4): 1.4133472
• Log P: 1.4307536
• 摩尔折射率: 61.9275 cm^3
• 极化性: 23.241152 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3