N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 227661
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)NCC2(c3ccc(cc3)OC)CCOCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-13-17(14(2)25-21-13)18(22)20-12-19(8-10-24-11-9-19)15-4-6-16(23-3)7-5-15/h4-7H,8-12H2,1-3H3,(H,20,22)
• InChIKey: CGJNEERZZAWUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

登记号

• PubChem SID: 164283571
• PubChem CID: 52414792

理论计算性质

• Acid pKa: 13.332188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.51895
• LogD (pH = 7.4): 1.5189589
• Log P: 1.5189595
• 摩尔折射率: 95.4661 cm^3
• 极化性: 35.828716 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds