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

• ChemBase编号: 578023
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C21H20N4O3/c1-13-12-18(25-28-13)21-24-23-20(27-21)11-10-19(26)22-14(2)16-9-5-7-15-6-3-4-8-17(15)16/h3-9,12,14H,10-11H2,1-2H3,(H,22,26)
• InChIKey: NUIYFKMVXURFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4245987
• LogD (pH = 7.4): 2.4245987
• Log P: 2.4245987
• 摩尔折射率: 115.8394 cm^3
• 极化性: 40.99403 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.55
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6