methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 790780
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(cc(o1)CN(CCC(SC)C)C)c1cnccc1
• Canonical SMILES: CSC(CCN(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C15H21N3OS/c1-12(20-3)6-8-18(2)11-14-9-15(17-19-14)13-5-4-7-16-10-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3
• InChIKey: PSSKLKMKUZTITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-3-(methylthio)-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52491885
• LogD (pH = 7.4): 1.2476901
• Log P: 2.3356256
• 摩尔折射率: 84.8328 cm^3
• 极化性: 33.862198 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: 1.62
• LOG S: -1.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7