N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 640918
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2oc(cc2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCS(=O)(=O)C1)Cc1ccc(o1)C
• InChI: InChI=1S/C13H19NO4S/c1-3-14(8-12-5-4-10(2)18-12)13(15)11-6-7-19(16,17)9-11/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: QDYSYRWJKWNQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2306454
• LogD (pH = 7.4): -0.23064531
• Log P: -0.23064531
• 摩尔折射率: 72.5113 cm^3
• 极化性: 28.413029 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.34
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4