methyl[2-(phenylsulfanyl)ethyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 633949
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1c(cc(o1)CN(CCSc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CCSc1ccccc1
• InChI: InChI=1S/C18H19N3OS/c1-21(11-12-23-17-5-3-2-4-6-17)14-16-13-18(20-22-16)15-7-9-19-10-8-15/h2-10,13H,11-12,14H2,1H3
• InChIKey: CGXJTRBRCPFNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(phenylsulfanyl)ethyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(phenylsulfanyl)ethyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-2-(phenylthio)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76608896
• LogD (pH = 7.4): 2.5279396
• Log P: 3.184845
• 摩尔折射率: 95.5786 cm^3
• 极化性: 37.932167 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7