N-[2-(dimethylsulfamoyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 475090
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCS(=O)(=O)N(C)C)N1CCCCC1
• InChI: InChI=1S/C16H27N3O4S/c1-13(19-10-5-4-6-11-19)14-7-8-15(23-14)16(20)17-9-12-24(21,22)18(2)3/h7-8,13H,4-6,9-12H2,1-3H3,(H,17,20)
• InChIKey: XVURWARVJQZXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.888821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3717077
• LogD (pH = 7.4): -0.60407186
• Log P: 0.12891476
• 摩尔折射率: 93.4201 cm^3
• 极化性: 36.45875 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6