2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 676860
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2nc(sc2)C(C)C)C)CC1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H22N2O3S2/c1-10(2)14-15-12(8-20-14)7-16(3)13(17)6-11-4-5-21(18,19)9-11/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: HQALIKURULVSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36964345
• LogD (pH = 7.4): 0.37023056
• Log P: 0.37023804
• 摩尔折射率: 83.2025 cm^3
• 极化性: 33.00704 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.77
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5