5-(2-chlorophenyl)-N-(1,1-dioxo-1λ6-thian-4-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 701945
• 分子式: C17H18ClNO4S
• 平均质量: 367.84712
• 单一同位素质量: 367.06450674
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2oc(c3c(Cl)cccc3)cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H18ClNO4S/c1-19(12-8-10-24(21,22)11-9-12)17(20)16-7-6-15(23-16)13-4-2-3-5-14(13)18/h2-7,12H,8-11H2,1H3
• InChIKey: OOFVQZWXRXWWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methylfuran-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3427994
• LogD (pH = 7.4): 1.3427994
• Log P: 1.3427994
• 摩尔折射率: 92.9692 cm^3
• 极化性: 37.38754 Å^3
• 极化表面积: 67.59 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: 2.02
• LOG S: -3.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3