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

• ChemBase编号: 406161
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O4/c1-3-5-14-6-4-11-21(14)19(22)17-12-25-18(20-17)13-24-16-9-7-15(23-2)8-10-16/h4,6-10,12,14H,3,5,11,13H2,1-2H3
• InChIKey: NEMGGZBZYICVAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.820634
• LogD (pH = 7.4): 2.820634
• Log P: 2.820634
• 摩尔折射率: 94.0266 cm^3
• 极化性: 35.717033 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7