N-cyclopropyl-4-{[2-(oxan-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 341001
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCC1COCCC1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCC1CCCOC1)NC1CC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(19-15-5-6-15)14-3-7-16(8-4-14)24(21,22)18-10-9-13-2-1-11-23-12-13/h3-4,7-8,13,15,18H,1-2,5-6,9-12H2,(H,19,20)
• InChIKey: ZYUDFMGBKSQUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(oxan-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(oxan-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[2-(tetrahydro-2H-pyran-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.898062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2091736
• LogD (pH = 7.4): 1.2079691
• Log P: 1.209189
• 摩尔折射率: 92.1934 cm^3
• 极化性: 36.12821 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6