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

• ChemBase编号: 666081
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(nc(sc1C)C)C(N(CC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C12H20N2O2S/c1-6-16-11(15)7-14(5)8(2)12-9(3)17-10(4)13-12/h8H,6-7H2,1-5H3
• InChIKey: UFHUTCNDAYZQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8291004
• LogD (pH = 7.4): 1.9711342
• Log P: 1.9732823
• 摩尔折射率: 68.8801 cm^3
• 极化性: 26.825525 Å^3
• 极化表面积: 42.43 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: 2.44
• LOG S: -2.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6