N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 755852
• 分子式: C15H21NO4S2
• 平均质量: 343.46154
• 单一同位素质量: 343.09120016
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2sc(cc2)C2OCCC2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H21NO4S2/c1-16(11-6-9-22(18,19)10-7-11)15(17)14-5-4-13(21-14)12-3-2-8-20-12/h4-5,11-12H,2-3,6-10H2,1H3
• InChIKey: MJVVPMHSFJMMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49794364
• LogD (pH = 7.4): 0.49794367
• Log P: 0.49794367
• 摩尔折射率: 86.2121 cm^3
• 极化性: 33.752296 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.65
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3