N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 572719
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1c1ccccc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O3S2/c1-3-19(14-9-10-24(21,22)11-14)17(20)16-15(18-12(2)23-16)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3
• InChIKey: AHRVWIQVUFNIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3554889
• LogD (pH = 7.4): 1.3555022
• Log P: 1.3555025
• 摩尔折射率: 94.4268 cm^3
• 极化性: 38.167873 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: 1.52
• LOG S: -3.16
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4