3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 706110
• 分子式: C16H19N3S
• 平均质量: 285.40716
• 单一同位素质量: 285.12996862
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(C#N)ccc1)C)C
• Canonical SMILES: N#Cc1cccc(c1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H19N3S/c1-11(16-12(2)20-13(3)18-16)19(4)10-15-7-5-6-14(8-15)9-17/h5-8,11H,10H2,1-4H3
• InChIKey: AMMZGIJQQUNSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile
• 别名: 3-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9939331
• LogD (pH = 7.4): 3.4056406
• Log P: 3.5731664
• 摩尔折射率: 83.612 cm^3
• 极化性: 31.933428 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.91
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4