2-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 709024
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S1(=O)(=O)CCC(CC(=O)N(Cc2cc(no2)c2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CC1CCS(=O)(=O)CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-20(18(21)11-14-7-9-25(22,23)10-8-14)13-16-12-17(19-24-16)15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3
• InChIKey: XICHLWYFNNEZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9476231
• LogD (pH = 7.4): 0.94762367
• Log P: 0.94762367
• 摩尔折射率: 95.6359 cm^3
• 极化性: 38.492706 Å^3
• 极化表面积: 80.48 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: -0.08
• LOG S: -3.08
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5