2-(4-methoxyphenoxymethyl)-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,3-oxazole

• ChemBase编号: 394393
• 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)C(C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H22N2O4/c1-13(2)17-5-4-10-21(17)19(22)16-11-25-18(20-16)12-24-15-8-6-14(23-3)7-9-15/h4-9,11,13,17H,10,12H2,1-3H3
• InChIKey: GIRNKHZUOUJIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-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-(4-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 4-[(2-isopropyl-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): 2.7410378
• LogD (pH = 7.4): 2.741038
• Log P: 2.741038
• 摩尔折射率: 93.8972 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6