N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 838621
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1oc(nn1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-12(18-13(2)26-14(3)20-18)23(4)17(24)11-10-16-21-22-19(25-16)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: COXXBAYJMCYSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3669355
• LogD (pH = 7.4): 2.370179
• Log P: 2.3702204
• 摩尔折射率: 112.3245 cm^3
• 极化性: 38.874287 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -4.72
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6