N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 339160
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C18H19N3O3/c1-12(14-6-4-3-5-7-14)8-15-10-17(24-21-15)18(22)19-11-16-9-13(2)20-23-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,19,22)
• InChIKey: HRMZATBINRDPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(3-methyl-5-isoxazolyl)methyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.184507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1697903
• LogD (pH = 7.4): 2.169733
• Log P: 2.1697962
• 摩尔折射率: 90.3392 cm^3
• 极化性: 33.324776 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 2.48
• LOG S: -5.16
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6