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

• ChemBase编号: 693596
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-9-15(23-20-12)10-21(3)11-17-13(2)22-18(19-17)14-5-7-16(24-4)8-6-14/h5-9H,10-11H2,1-4H3
• InChIKey: JOJPZNDPGPYHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.020968
• LogD (pH = 7.4): 2.8935442
• Log P: 2.9309444
• 摩尔折射率: 108.3217 cm^3
• 极化性: 37.614048 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.79
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6