4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine

• ChemBase编号: 449366
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20N2O4S/c1-12-3-4-14(15(9-12)21-2)22-11-16-18-13(10-23-16)17(20)19-5-7-24-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: AANCOQVRMYWBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine
• IUPAC传统名: 4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]thiomorpholine
• 别名: 4-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9558572
• LogD (pH = 7.4): 1.9558572
• Log P: 1.9558572
• 摩尔折射率: 92.5345 cm^3
• 极化性: 35.288975 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4