3-(cyclopentylsulfamoyl)-N-(oxan-3-ylmethyl)benzamide

• ChemBase编号: 316465
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)NCC2COCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCC1)NCC1CCCOC1
• InChI: InChI=1S/C18H26N2O4S/c21-18(19-12-14-5-4-10-24-13-14)15-6-3-9-17(11-15)25(22,23)20-16-7-1-2-8-16/h3,6,9,11,14,16,20H,1-2,4-5,7-8,10,12-13H2,(H,19,21)
• InChIKey: ZSGUVQSHJNMISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-N-(oxan-3-ylmethyl)benzamide
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-N-(oxan-3-ylmethyl)benzamide
• 别名: 3-[(cyclopentylamino)sulfonyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.873981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.695298
• LogD (pH = 7.4): 1.694025
• Log P: 1.6953144
• 摩尔折射率: 96.6956 cm^3
• 极化性: 37.961136 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: 1.9
• LOG S: -3.5
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5