N-(furan-3-ylmethyl)-N-methyl-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 510709
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cocc2)C)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOC1)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H22N2O5S/c1-20(11-15-6-8-25-13-15)18(21)16-3-2-4-17(9-16)26(22,23)19-10-14-5-7-24-12-14/h2-4,6,8-9,13-14,19H,5,7,10-12H2,1H3
• InChIKey: KJJSTNYLTMEANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(3-furylmethyl)-N-methyl-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.88043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98442256
• LogD (pH = 7.4): 0.9831681
• Log P: 0.9844386
• 摩尔折射率: 97.7041 cm^3
• 极化性: 37.81518 Å^3
• 极化表面积: 88.85 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: 0.53
• LOG S: -2.41
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6