N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 702921
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2occc2)CC#CC)cc(c1C)C)N
• Canonical SMILES: CC#CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccco1
• InChI: InChI=1S/C18H20N2O4S/c1-4-5-8-20(12-16-7-6-9-24-16)18(21)15-10-13(2)14(3)17(11-15)25(19,22)23/h6-7,9-11H,8,12H2,1-3H3,(H2,19,22,23)
• InChIKey: ICZJDMMJEIRKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-but-2-yn-1-yl-N-(2-furylmethyl)-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.174683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7533364
• LogD (pH = 7.4): 2.752699
• Log P: 2.7533448
• 摩尔折射率: 97.2546 cm^3
• 极化性: 36.572037 Å^3
• 极化表面积: 93.61 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: 1
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 6