4,5-dimethyl-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 320910
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: n1(c(=O)oc(c1C)C)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1Cn1c(=O)oc(c1C)C)c1cccs1
• InChI: InChI=1S/C14H14N2O3S/c1-8-9(2)19-14(17)16(8)7-11-10(3)18-13(15-11)12-5-4-6-20-12/h4-6H,7H2,1-3H3
• InChIKey: KXZRYWYNQHQXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 4,5-dimethyl-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,3-oxazol-2-one
• 别名: 4,5-dimethyl-3-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3765452
• LogD (pH = 7.4): 2.3765562
• Log P: 2.3765562
• 摩尔折射率: 86.8707 cm^3
• 极化性: 29.04391 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.81
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 3