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

• ChemBase编号: 683994
• 分子式: C14H20N2O3S2
• 平均质量: 328.4502
• 单一同位素质量: 328.09153451
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CC1C=CS(=O)(=O)C1)C)C
• InChI: InChI=1S/C14H20N2O3S2/c1-10(2)14-15-12(8-20-14)7-16(3)13(17)6-11-4-5-21(18,19)9-11/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: WCZWCVQEJLNLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.791735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45710677
• LogD (pH = 7.4): 0.45769385
• Log P: 0.45770136
• 摩尔折射率: 83.223 cm^3
• 极化性: 32.758636 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: 0.19
• LOG S: -3.07
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5