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

• ChemBase编号: 820597
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCc1nnc(o1)c1noc(c1)C)C
• InChI: InChI=1S/C19H22N4O4/c1-13-4-6-15(7-5-13)25-11-10-23(3)18(24)9-8-17-20-21-19(26-17)16-12-14(2)27-22-16/h4-7,12H,8-11H2,1-3H3
• InChIKey: VLHKSNZIWXMKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6752207
• LogD (pH = 7.4): 1.6752208
• Log P: 1.6752208
• 摩尔折射率: 110.8479 cm^3
• 极化性: 37.82654 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -3.74
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 8