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

• ChemBase编号: 685347
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C18H22N2O5S/c1-13-5-6-16(25-13)7-9-19-18(21)14-3-2-4-17(11-14)26(22,23)20-15-8-10-24-12-15/h2-6,11,15,20H,7-10,12H2,1H3,(H,19,21)
• InChIKey: FKIMFVFOAYIGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8227195
• LogD (pH = 7.4): 0.8214242
• Log P: 0.8227362
• 摩尔折射率: 97.7164 cm^3
• 极化性: 37.74483 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: 1.42
• LOG S: -3.17
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6