N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 450946
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(nonc1C)OCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCOc1nonc1C
• InChI: InChI=1S/C12H16N4O3S/c1-8-10(20-7-14-8)3-4-11(17)13-5-6-18-12-9(2)15-19-16-12/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: QQDSQDJCKOKYOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35328785
• LogD (pH = 7.4): 0.35361695
• Log P: 0.35362118
• 摩尔折射率: 74.2513 cm^3
• 极化性: 27.600784 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.79
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7