3-methyl-N-[2-(3-phenylpropoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 794660
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(C(=O)Nc2c(OCCCc3ccccc3)cccc2)ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15-14-19(25-22-15)20(23)21-17-11-5-6-12-18(17)24-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,19H,7,10,13-14H2,1H3,(H,21,23)
• InChIKey: OVOBOOSIFKAGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.337549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8507898
• LogD (pH = 7.4): 3.8562164
• Log P: 3.8563354
• 摩尔折射率: 97.1781 cm^3
• 极化性: 37.14186 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.87
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7