5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 596836
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(C)cccc1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H24N2O5S/c1-4-21(15-8-9-27(23,24)12-15)19(22)17-10-16(26-20-17)11-25-18-13(2)6-5-7-14(18)3/h5-7,10,15H,4,8-9,11-12H2,1-3H3
• InChIKey: ZJEVTVUNYLQWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6721712
• LogD (pH = 7.4): 1.6721712
• Log P: 1.6721712
• 摩尔折射率: 102.3351 cm^3
• 极化性: 39.363976 Å^3
• 极化表面积: 89.71 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: 0
• Log P: 0.21
• LOG S: -3.55
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6