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

• ChemBase编号: 431413
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)C)C)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: Cc1ccc(o1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1COCC1)C
• InChI: InChI=1S/C18H22N2O5S/c1-13-6-7-16(25-13)11-20(2)26(22,23)17-5-3-4-14(10-17)18(21)19-15-8-9-24-12-15/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: JQMOOFUHBISGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9864524
• LogD (pH = 7.4): 0.98645246
• Log P: 0.9864525
• 摩尔折射率: 97.7477 cm^3
• 极化性: 37.74303 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5