N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 425745
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-7-17-16(11-20-13-21-17)19(24)23(2)12-15-10-18(22-25-15)14-8-5-4-6-9-14/h4-6,8-11,13H,3,7,12H2,1-2H3
• InChIKey: BFXGEHLJRXCTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6662815
• LogD (pH = 7.4): 2.6662977
• Log P: 2.666298
• 摩尔折射率: 96.1098 cm^3
• 极化性: 37.02841 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6