N-(2-methoxyethyl)-N-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 632677
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(NC1CN(C(=O)CC1)C)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCC(=O)N(C1)C)C
• InChI: InChI=1S/C17H25N3O5S/c1-19(9-10-25-3)17(22)13-5-4-6-15(11-13)26(23,24)18-14-7-8-16(21)20(2)12-14/h4-6,11,14,18H,7-10,12H2,1-3H3
• InChIKey: CZUMTOOYBLSULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)sulfamoyl]benzamide
• 别名: N-(2-methoxyethyl)-N-methyl-3-{[(1-methyl-6-oxopiperidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.867406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41373816
• LogD (pH = 7.4): -0.41503063
• Log P: -0.41372153
• 摩尔折射率: 97.8837 cm^3
• 极化性: 38.11745 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.63
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6