4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 826412
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCSCC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C17H22N2O3S/c1-12-14(11-19-6-8-23-9-7-19)18-17(22-12)13-4-5-15(20-2)16(10-13)21-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: SEVZSNMXBNFKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6857254
• LogD (pH = 7.4): 2.0587041
• Log P: 2.2081537
• 摩尔折射率: 103.3257 cm^3
• 极化性: 36.44726 Å^3
• 极化表面积: 47.73 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: 2.35
• LOG S: -2.3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3