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

• ChemBase编号: 565847
• 分子式: C15H20N2O2S2
• 平均质量: 324.4615
• 单一同位素质量: 324.09661989
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(sc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1scc(c1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H20N2O2S2/c1-9(14-10(2)21-11(3)16-14)17(4)7-12-6-13(20-8-12)15(18)19-5/h6,8-9H,7H2,1-5H3
• InChIKey: BPQKDDNUHXRZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6356378
• LogD (pH = 7.4): 3.586933
• Log P: 3.6334286
• 摩尔折射率: 86.8056 cm^3
• 极化性: 33.233093 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: 3.12
• LOG S: -3.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6