5-(2-methoxy-4-methylphenoxymethyl)-N-[3-(propan-2-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 479638
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCCOC(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C19H26N2O5/c1-13(2)24-9-5-8-20-19(22)16-11-15(26-21-16)12-25-17-7-6-14(3)10-18(17)23-4/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,20,22)
• InChIKey: KAJVLFPVBNCMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[3-(propan-2-yloxy)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3-isopropoxypropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4268782
• LogD (pH = 7.4): 2.4268718
• Log P: 2.4268782
• 摩尔折射率: 98.6371 cm^3
• 极化性: 37.33345 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.02
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 8