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

• ChemBase编号: 680083
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1c(noc1CCc1c(ncs1)C)CN1CCOCC1
• Canonical SMILES: Cc1ncsc1CCc1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C13H18N4O2S/c1-10-11(20-9-14-10)2-3-13-15-12(16-19-13)8-17-4-6-18-7-5-17/h9H,2-8H2,1H3
• InChIKey: CICYOBDAQUGTQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.246624
• LogD (pH = 7.4): 1.2661513
• Log P: 1.2664051
• 摩尔折射率: 77.3036 cm^3
• 极化性: 28.871456 Å^3
• 极化表面积: 64.28 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: 0.58
• LOG S: -0.83
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5