N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 405575
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1onc(c1)C(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-4-10-23(19(24)16-11-15(13(2)3)21-25-16)12-17-20-18(22-26-17)14-8-6-5-7-9-14/h4-9,11,13H,1,10,12H2,2-3H3
• InChIKey: XWLXYXBMYRYNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide
• 别名: N-allyl-3-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7460902
• LogD (pH = 7.4): 3.746091
• Log P: 3.746091
• 摩尔折射率: 109.1717 cm^3
• 极化性: 36.71874 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.09
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7