N-[1-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide

• ChemBase编号: 478744
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S1(=O)(=O)CCN(C(=O)C(NC(=O)c2sccc2)CC(C)C)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCS(=O)(=O)CC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C15H22N2O4S2/c1-11(2)10-12(16-14(18)13-4-3-7-22-13)15(19)17-5-8-23(20,21)9-6-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,16,18)
• InChIKey: FGZYHCXVFHHIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[1-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
• 别名: N-{1-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-3-methylbutyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.203201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56206757
• LogD (pH = 7.4): 0.5620675
• Log P: 0.56206757
• 摩尔折射率: 88.3925 cm^3
• 极化性: 35.016068 Å^3
• 极化表面积: 83.55 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: 1
• Log P: 1.19
• LOG S: -2.05
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4