3-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 481990
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(NCc1oc(cc1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C18H22N2O5S/c1-13-5-6-16(25-13)11-20-26(22,23)17-4-2-3-15(9-17)18(21)19-10-14-7-8-24-12-14/h2-6,9,14,20H,7-8,10-12H2,1H3,(H,19,21)
• InChIKey: MCIHHCUNARGCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-({[(5-methyl-2-furyl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88030815
• LogD (pH = 7.4): 0.8790034
• Log P: 0.880325
• 摩尔折射率: 97.8346 cm^3
• 极化性: 37.74326 Å^3
• 极化表面积: 97.64 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: 2
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6