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

• ChemBase编号: 691064
• 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)NCc2oc(cc2)C)ccc1)NCC1COCC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C18H22N2O5S/c1-13-5-6-16(25-13)11-19-18(21)15-3-2-4-17(9-15)26(22,23)20-10-14-7-8-24-12-14/h2-6,9,14,20H,7-8,10-12H2,1H3,(H,19,21)
• InChIKey: RSAOYQRNOPDSKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.880309
• LogD (pH = 7.4): 0.8790608
• Log P: 0.880325
• 摩尔折射率: 97.8346 cm^3
• 极化性: 37.743347 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: 1.72
• LOG S: -3.43
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6