4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 667573
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H20N2O6S/c1-26-16-4-2-14-3-5-17(11-15(14)10-16)27-13-19-21-18(12-28-19)20(23)22-6-8-29(24,25)9-7-22/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: MMDHGWJMCHWZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7311106
• LogD (pH = 7.4): 0.7311106
• Log P: 0.7311106
• 摩尔折射率: 104.1852 cm^3
• 极化性: 42.129936 Å^3
• 极化表面积: 98.94 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: 7
• 质子供体: 0
• Log P: -0.6
• LOG S: -3.03
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 5