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

• ChemBase编号: 748724
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nccs1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1nccs1)C
• InChI: InChI=1S/C17H19N3OS2/c1-12-15(10-20(2)11-16-18-8-9-23-16)19-17(21-12)13-4-6-14(22-3)7-5-13/h4-9H,10-11H2,1-3H3
• InChIKey: SGRLTYPFQMJGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8565316
• LogD (pH = 7.4): 3.2390876
• Log P: 3.2469869
• 摩尔折射率: 106.9461 cm^3
• 极化性: 37.646534 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: 2.91
• LOG S: -3.47
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5