4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 681560
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(nc(c(o1)C)CN1CCS(=O)(=O)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H22N2O4S/c1-14-18(13-22-9-11-27(23,24)12-10-22)21-20(26-14)17-7-8-19(25-2)16-6-4-3-5-15(16)17/h3-8H,9-13H2,1-2H3
• InChIKey: SNFNAQKJIRWHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6541795
• LogD (pH = 7.4): 1.6544957
• Log P: 1.6544998
• 摩尔折射率: 113.5544 cm^3
• 极化性: 42.547714 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.15
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4