N-cyclobutyl-3-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]benzamide

• ChemBase编号: 582593
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(NCC(O)COCC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCOCC(CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)O
• InChI: InChI=1S/C16H24N2O5S/c1-2-23-11-14(19)10-17-24(21,22)15-8-3-5-12(9-15)16(20)18-13-6-4-7-13/h3,5,8-9,13-14,17,19H,2,4,6-7,10-11H2,1H3,(H,18,20)
• InChIKey: PNNSKIQINHAPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[(3-ethoxy-2-hydroxypropyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[(3-ethoxy-2-hydroxypropyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.875555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46688336
• LogD (pH = 7.4): 0.4656149
• Log P: 0.46689972
• 摩尔折射率: 90.6545 cm^3
• 极化性: 35.671104 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8