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

• ChemBase编号: 488166
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(2)16-7-6-10-21(16)19(22)15-11-14(24-20-15)12-23-17-8-4-5-9-18(17)25-3/h4-9,11,13,16H,10,12H2,1-3H3
• InChIKey: YDTUYYHAJKUCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• 别名: 3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-{[2-(methylthio)phenoxy]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.796415
• LogD (pH = 7.4): 3.796415
• Log P: 3.796415
• 摩尔折射率: 101.476 cm^3
• 极化性: 38.079037 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6