N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 645828
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CCC(=O)NCc1nc(cc(n1)C)C)c1ccccc1
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-10-13(2)21-15(20-12)11-19-16(24)8-9-17-22-18(23-25-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: JIBOYVAXCJDULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.842368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2677362
• LogD (pH = 7.4): 2.2680333
• Log P: 2.2680385
• 摩尔折射率: 104.1087 cm^3
• 极化性: 35.62656 Å^3
• 极化表面积: 93.8 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: 2.11
• LOG S: -3.46
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6