N-(2-chloro-5-sulfamoylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 643222
• 分子式: C14H21ClN4O4S
• 平均质量: 376.85894
• 单一同位素质量: 376.09720385
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(CC2)CCOC)c(cc1)Cl)N
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C14H21ClN4O4S/c1-23-9-8-18-4-6-19(7-5-18)14(20)17-13-10-11(24(16,21)22)2-3-12(13)15/h2-3,10H,4-9H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: CIZUWFXDBDCPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-sulfamoylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-sulfamoylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-chlorophenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.561641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0212953
• LogD (pH = 7.4): 0.22678757
• Log P: 0.3349823
• 摩尔折射率: 93.4474 cm^3
• 极化性: 36.18089 Å^3
• 极化表面积: 104.97 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: -1.16
• LOG S: -2.27
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5