N-{3-[(dimethylsulfamoyl)amino]phenyl}-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 559181
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(CC2)CCOC)ccc1)N(C)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O4S/c1-19(2)26(23,24)18-15-6-4-5-14(13-15)17-16(22)21-9-7-20(8-10-21)11-12-25-3/h4-6,13,18H,7-12H2,1-3H3,(H,17,22)
• InChIKey: DBEHFSZJLMSASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(dimethylsulfamoyl)amino]phenyl}-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-{3-[(dimethylsulfamoyl)amino]phenyl}-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.728057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.919956
• LogD (pH = 7.4): -0.62906104
• Log P: -0.51065624
• 摩尔折射率: 101.736 cm^3
• 极化性: 39.452152 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.86
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5