N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide

• ChemBase编号: 678643
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC3(OC2)CCCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H26N2O4S/c1-2-11-19-25(22,23)16-7-5-14(6-8-16)17(21)20-15-12-18(24-13-15)9-3-4-10-18/h5-8,15,19H,2-4,9-13H2,1H3,(H,20,21)
• InChIKey: IPTVRTGOWCXFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-4-[(propylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.897418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9362807
• LogD (pH = 7.4): 1.9350744
• Log P: 1.9362963
• 摩尔折射率: 96.2732 cm^3
• 极化性: 37.961613 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5