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

• ChemBase编号: 714981
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C20H24N2O4/c1-4-6-15-7-5-10-22(15)20(23)16-12-26-19(21-16)13-25-17-9-8-14(2)11-18(17)24-3/h5,7-9,11-12,15H,4,6,10,13H2,1-3H3
• InChIKey: RSKZDIOQDAVUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-methoxy-4-methylphenoxy)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): 3.3340552
• LogD (pH = 7.4): 3.3340552
• Log P: 3.3340552
• 摩尔折射率: 99.0678 cm^3
• 极化性: 37.479824 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: 1.73
• LOG S: -3.28
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7