methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 531011
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nc(no1)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-15(9-21(3)10-16-18-12(2)20-23-16)19-17(22-11)13-5-7-14(24-4)8-6-13/h5-8H,9-10H2,1-4H3
• InChIKey: TXXZHIMDBUEHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: N-methyl-1-{5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9266374
• LogD (pH = 7.4): 3.1507916
• Log P: 3.1545491
• 摩尔折射率: 106.9782 cm^3
• 极化性: 36.746777 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.51
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6