4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine

• ChemBase编号: 417331
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20N2O4S/c1-12-3-4-15(16(9-12)21-2)22-11-13-10-14(18-23-13)17(20)19-5-7-24-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: HRAVQQCUOHPALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine
• IUPAC传统名: 4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine
• 别名: 4-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2253458
• LogD (pH = 7.4): 2.2253458
• Log P: 2.2253458
• 摩尔折射率: 93.8176 cm^3
• 极化性: 35.293236 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: 1.93
• LOG S: -3.8
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4