N-cyclobutyl-3-[(oxan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 476473
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCC1COCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCOC1)NC1CCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(19-15-6-2-7-15)14-5-1-8-16(10-14)24(21,22)18-11-13-4-3-9-23-12-13/h1,5,8,10,13,15,18H,2-4,6-7,9,11-12H2,(H,19,20)
• InChIKey: WKLFLUDKDQCFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2507297
• LogD (pH = 7.4): 1.2494824
• Log P: 1.2507458
• 摩尔折射率: 92.0946 cm^3
• 极化性: 36.127712 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: 1.34
• LOG S: -2.91
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5