N-[2-(furan-2-yl)ethyl]-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 466362
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NC1CN(CC1)C)c1cc(C(=O)NCCc2occc2)ccc1
• Canonical SMILES: CN1CCC(C1)NS(=O)(=O)c1cccc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C18H23N3O4S/c1-21-10-8-15(13-21)20-26(23,24)17-6-2-4-14(12-17)18(22)19-9-7-16-5-3-11-25-16/h2-6,11-12,15,20H,7-10,13H2,1H3,(H,19,22)
• InChIKey: HFZMEYUAVNTKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-[2-(2-furyl)ethyl]-3-{[(1-methylpyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.870691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9867267
• LogD (pH = 7.4): 0.48546708
• Log P: 0.6887949
• 摩尔折射率: 99.5423 cm^3
• 极化性: 38.620224 Å^3
• 极化表面积: 91.65 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: 1.4
• LOG S: -3.15
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6