3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 860904
• 分子式: C21H23ClN2O5
• 平均质量: 418.87072
• 单一同位素质量: 418.12954953
• SMILES: C1(ON=C(C1)Cc1c(Cl)cccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1ON=C(C1)Cc1ccccc1Cl)O
• InChI: InChI=1S/C21H23ClN2O5/c1-27-17-6-4-7-18(11-17)28-13-16(25)12-23-21(26)20-10-15(24-29-20)9-14-5-2-3-8-19(14)22/h2-8,11,16,20,25H,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: RAEXGYXSTPFITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(2-chlorobenzyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.014273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8319542
• LogD (pH = 7.4): 2.8331468
• Log P: 2.833163
• 摩尔折射率: 107.6925 cm^3
• 极化性: 42.287674 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.82
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 8