4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

• ChemBase编号: 736536
• 分子式: C15H21N3O6S
• 平均质量: 371.40874
• 单一同位素质量: 371.11510641
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCN2C(=O)OCCC2)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H21N3O6S/c19-10-7-17-25(22,23)13-4-2-12(3-5-13)14(20)16-6-9-18-8-1-11-24-15(18)21/h2-5,17,19H,1,6-11H2,(H,16,20)
• InChIKey: NJDCHRZXJLTGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.891643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0595839
• LogD (pH = 7.4): -1.0608064
• Log P: -1.0595682
• 摩尔折射率: 90.1903 cm^3
• 极化性: 35.143066 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 7