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

• ChemBase编号: 503245
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(c2cscc2)oc1C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C17H21N3OS2/c1-10(16-12(3)23-13(4)18-16)20(5)8-15-11(2)21-17(19-15)14-6-7-22-9-14/h6-7,9-10H,8H2,1-5H3
• InChIKey: KDUOHGPTWZXGJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9917848
• LogD (pH = 7.4): 3.7203674
• Log P: 3.745207
• 摩尔折射率: 105.4347 cm^3
• 极化性: 36.79913 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.75
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5