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

• ChemBase编号: 718761
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nccnc2)C)ccc1)N(CCOC)C
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(13-15-12-18-7-8-19-15)17(22)14-5-4-6-16(11-14)26(23,24)21(2)9-10-25-3/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: ONBJYGXECNJCJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35175714
• LogD (pH = 7.4): -0.35175425
• Log P: -0.35175422
• 摩尔折射率: 97.7012 cm^3
• 极化性: 38.03643 Å^3
• 极化表面积: 92.7 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: 0
• Log P: -0.51
• LOG S: -2.83
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7