2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 712799
• 分子式: C16H25NO3S2
• 平均质量: 343.5046
• 单一同位素质量: 343.12758567
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2c(ccs2)C)CC(C)C)CC1
• Canonical SMILES: CC(CN(C(=O)CC1CCS(=O)(=O)C1)Cc1sccc1C)C
• InChI: InChI=1S/C16H25NO3S2/c1-12(2)9-17(10-15-13(3)4-6-21-15)16(18)8-14-5-7-22(19,20)11-14/h4,6,12,14H,5,7-11H2,1-3H3
• InChIKey: SBFDQXJGMKSEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9339919
• LogD (pH = 7.4): 1.9339925
• Log P: 1.9339925
• 摩尔折射率: 90.5495 cm^3
• 极化性: 35.6798 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6