N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxy-3-(2-methylphenoxy)propanamide

• ChemBase编号: 542684
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(onc1CCNC(=O)C(COc1c(C)cccc1)O)C1CCCC1
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N3O4/c1-13-6-2-5-9-16(13)25-12-15(23)18(24)20-11-10-17-21-19(26-22-17)14-7-3-4-8-14/h2,5-6,9,14-15,23H,3-4,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: GQIWKSOGIODGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.387011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.698662
• LogD (pH = 7.4): 2.6986578
• Log P: 2.6986623
• 摩尔折射率: 96.8842 cm^3
• 极化性: 36.954628 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8