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

• ChemBase编号: 423870
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C23H24N2O4/c1-15(2)21-5-4-10-25(21)23(26)20-13-29-22(24-20)14-28-19-9-7-16-6-8-18(27-3)11-17(16)12-19/h4-9,11-13,15,21H,10,14H2,1-3H3
• InChIKey: PHVKZPUMNFHEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole
• 别名: 4-[(2-isopropyl-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): 3.7305148
• LogD (pH = 7.4): 3.7305148
• Log P: 3.7305148
• 摩尔折射率: 110.3474 cm^3
• 极化性: 43.191273 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: 2.41
• LOG S: -4.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6