2-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}-N,N-dimethylacetamide

• ChemBase编号: 705046
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(nc(sc1C)C)C(N(CC(=O)N(C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)CC(=O)N(C)C
• InChI: InChI=1S/C12H21N3OS/c1-8(12-9(2)17-10(3)13-12)15(6)7-11(16)14(4)5/h8H,7H2,1-6H3
• InChIKey: LBKRLXRMKZPIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46524453
• LogD (pH = 7.4): 1.0926425
• Log P: 1.1109898
• 摩尔折射率: 70.978 cm^3
• 极化性: 27.257565 Å^3
• 极化表面积: 36.44 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: 1.02
• LOG S: -1.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4