5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 494977
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)N2CCCC2)cccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccccc1C(=O)N1CCCC1)c1sccc1C
• InChI: InChI=1S/C21H22N2O3S/c1-14-9-12-27-19(14)20-22-17(15(2)26-20)13-25-18-8-4-3-7-16(18)21(24)23-10-5-6-11-23/h3-4,7-9,12H,5-6,10-11,13H2,1-2H3
• InChIKey: XMODWUJRXBCYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(3-methylthiophen-2-yl)-4-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-1,3-oxazole
• 别名: 5-methyl-2-(3-methyl-2-thienyl)-4-{[2-(pyrrolidin-1-ylcarbonyl)phenoxy]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7821012
• LogD (pH = 7.4): 3.7821019
• Log P: 3.7821019
• 摩尔折射率: 115.9162 cm^3
• 极化性: 40.366627 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5