methyl 4-[5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 349819
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)c1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-11(17-12(2)27-13(3)20-17)23(4)10-16-21-18(22-26-16)14-6-8-15(9-7-14)19(24)25-5/h6-9,11H,10H2,1-5H3
• InChIKey: HLXQRGRYJBNOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.690631
• LogD (pH = 7.4): 4.16666
• Log P: 4.1778417
• 摩尔折射率: 115.2699 cm^3
• 极化性: 39.941994 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.54
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6