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

• ChemBase编号: 352520
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(CN(C(=O)CCc2nc(no2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CCc1onc(n1)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H20N4O3/c1-12-15(13(2)24-20-12)11-22(3)17(23)10-9-16-19-18(21-25-16)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3
• InChIKey: DCNGKZGSOUNQCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3777347
• LogD (pH = 7.4): 2.3777769
• Log P: 2.3777773
• 摩尔折射率: 104.8306 cm^3
• 极化性: 35.25293 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6