N-methyl-1,1-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1λ6-thiane-4-carboxamide

• ChemBase编号: 744772
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2nc(sc2)c2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCS(=O)(=O)CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N2O3S2/c1-19(17(20)14-7-9-24(21,22)10-8-14)11-15-12-23-16(18-15)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
• InChIKey: PULQZJJVJGJOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1,1-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-methyl-1,1-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1λ^6-thiane-4-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2063268
• LogD (pH = 7.4): 1.2064335
• Log P: 1.2064348
• 摩尔折射率: 104.7649 cm^3
• 极化性: 37.78195 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4