N-(butan-2-yl)-3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 529306
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CC)C)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccc(o1)C)C
• InChI: InChI=1S/C18H24N2O4S/c1-4-13(2)20-18(21)15-6-5-7-17(12-15)25(22,23)19-11-10-16-9-8-14(3)24-16/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: BFSKRPSMOFUUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-3-({[2-(5-methyl-2-furyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2173991
• LogD (pH = 7.4): 2.2161515
• Log P: 2.217415
• 摩尔折射率: 97.7977 cm^3
• 极化性: 37.735313 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7