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

• ChemBase编号: 819495
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-11(2)14-9-13(20-24-14)17(22)21(3)10-15-18-19-16(23-15)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
• InChIKey: JIOPATQZOFRHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9125401
• LogD (pH = 7.4): 1.9125401
• Log P: 1.9125401
• 摩尔折射率: 100.1119 cm^3
• 极化性: 33.297897 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.34
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5