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

• ChemBase编号: 616861
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(co1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1coc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H19N3O3S/c1-8(13-9(2)21-10(3)15-13)17(4)6-12-16-11(7-20-12)14(18)19-5/h7-8H,6H2,1-5H3
• InChIKey: MEBBFFSHYRCZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8808781
• LogD (pH = 7.4): 2.1174257
• Log P: 1.9214553
• 摩尔折射率: 79.5801 cm^3
• 极化性: 30.596586 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6