N-(2-methoxyethyl)-N-methyl-3-[(oxan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 695591
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCOC)C)ccc1)NCC1COCCC1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NCC1CCCOC1)C
• InChI: InChI=1S/C17H26N2O5S/c1-19(8-10-23-2)17(20)15-6-3-7-16(11-15)25(21,22)18-12-14-5-4-9-24-13-14/h3,6-7,11,14,18H,4-5,8-10,12-13H2,1-2H3
• InChIKey: SCGIXMDZZNBJEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.517297
• LogD (pH = 7.4): 0.5160434
• Log P: 0.5173131
• 摩尔折射率: 96.2226 cm^3
• 极化性: 37.570538 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7