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

• ChemBase编号: 712943
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(onc1CNC(=O)CCc1c(ncs1)C)C1CCCC1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H20N4O2S/c1-10-12(22-9-17-10)6-7-14(20)16-8-13-18-15(21-19-13)11-4-2-3-5-11/h9,11H,2-8H2,1H3,(H,16,20)
• InChIKey: UPPXJLIZFCORAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1917827
• LogD (pH = 7.4): 2.192155
• Log P: 2.1921623
• 摩尔折射率: 84.2048 cm^3
• 极化性: 31.623655 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 0.94
• LOG S: -2.34
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6