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

• ChemBase编号: 422360
• 分子式: C19H23N3OS2
• 平均质量: 373.53542
• 单一同位素质量: 373.12825437
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C19H23N3OS2/c1-12-11-25-19(20-12)13(2)22(4)10-17-14(3)23-18(21-17)15-6-8-16(24-5)9-7-15/h6-9,11,13H,10H2,1-5H3
• InChIKey: QZNKYZIDKDEPHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2091093
• LogD (pH = 7.4): 3.9233108
• Log P: 3.9471214
• 摩尔折射率: 116.0315 cm^3
• 极化性: 41.2463 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5