4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine

• ChemBase编号: 694854
• 分子式: C13H14ClN3OS
• 平均质量: 295.78776
• 单一同位素质量: 295.05461076
• SMILES: n1c(nsc1Cl)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: Clc1snc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C13H14ClN3OS/c14-13-15-12(16-19-13)11-4-2-1-3-10(11)9-17-5-7-18-8-6-17/h1-4H,5-9H2
• InChIKey: HNRKJSXDCHLCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine
• 别名: 4-[2-(5-chloro-1,2,4-thiadiazol-3-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2923348
• LogD (pH = 7.4): 3.065989
• Log P: 3.094267
• 摩尔折射率: 89.1339 cm^3
• 极化性: 30.235434 Å^3
• 极化表面积: 38.25 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: 2.01
• LOG S: -2.06
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3