N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 396261
• 分子式: C18H21NO4S2
• 平均质量: 379.49364
• 单一同位素质量: 379.09120016
• SMILES: S1(=O)(=O)CC(N(C(=O)c2oc(cc2)CSc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CSc1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21NO4S2/c1-2-19(14-10-11-25(21,22)13-14)18(20)17-9-8-15(23-17)12-24-16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3
• InChIKey: MLRLWIAGRLCJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-[(phenylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4813824
• LogD (pH = 7.4): 1.4813824
• Log P: 1.4813824
• 摩尔折射率: 100.0725 cm^3
• 极化性: 39.03469 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6