N-cyclopentyl-4-[(oxan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 556545
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NC1COCCC1)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCOC1)NC1CCCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(18-14-4-1-2-5-14)13-7-9-16(10-8-13)24(21,22)19-15-6-3-11-23-12-15/h7-10,14-15,19H,1-6,11-12H2,(H,18,20)
• InChIKey: UGCBQPBNLNAXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(oxan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-4-[(oxan-3-yl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-4-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.880581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6505437
• LogD (pH = 7.4): 1.6492898
• Log P: 1.6505599
• 摩尔折射率: 91.7556 cm^3
• 极化性: 36.128166 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4