4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole

• ChemBase编号: 735712
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C22H22N2O4/c1-3-17-5-4-10-24(17)22(25)20-13-28-21(23-20)14-27-19-9-7-15-6-8-18(26-2)11-16(15)12-19/h4-9,11-13,17H,3,10,14H2,1-2H3
• InChIKey: BATSBRSIKMQXOF-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-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole
• IUPAC传统名: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-{[(7-methoxy-2-naphthyl)oxy]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): 3.365542
• LogD (pH = 7.4): 3.365542
• Log P: 3.365542
• 摩尔折射率: 105.8758 cm^3
• 极化性: 41.349358 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: 2.06
• LOG S: -3.72
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6