N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 322534
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O3S/c1-27-20-9-5-4-8-19(20)25-13-17-12-18(23-26-17)21(24)22-16-10-14-6-2-3-7-15(14)11-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)
• InChIKey: NABJDISYCSUECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.025768
• LogD (pH = 7.4): 4.025763
• Log P: 4.025768
• 摩尔折射率: 107.1627 cm^3
• 极化性: 40.54 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.51
• LOG S: -6.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5