4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole

• ChemBase编号: 755188
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C18H20N2O4/c1-3-13-5-4-10-20(13)18(21)16-11-24-17(19-16)12-23-15-8-6-14(22-2)7-9-15/h4-9,11,13H,3,10,12H2,1-2H3
• InChIKey: FVEGXQPRMNMYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3760653
• LogD (pH = 7.4): 2.3760653
• Log P: 2.3760653
• 摩尔折射率: 89.4256 cm^3
• 极化性: 33.88176 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 0.88
• LOG S: -2.35
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6