3-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 404089
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc3c(cc2)cccc3)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O4S/c1-15-20(13-23(9-10-24)19-8-11-28(25,26)14-19)22-21(27-15)18-7-6-16-4-2-3-5-17(16)12-18/h2-7,12,19,24H,8-11,13-14H2,1H3
• InChIKey: GCHDOSFBQNQGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-((1,1-dioxidotetrahydro-3-thienyl){[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9619555
• LogD (pH = 7.4): 1.2368757
• Log P: 1.2417958
• 摩尔折射率: 118.3327 cm^3
• 极化性: 44.328873 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.58
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6