N-(2-methoxyethyl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 853338
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCOC)cc1)NCCN1CCCC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)S(=O)(=O)NCCN1CCCC1
• InChI: InChI=1S/C16H25N3O4S/c1-23-13-9-17-16(20)14-4-6-15(7-5-14)24(21,22)18-8-12-19-10-2-3-11-19/h4-7,18H,2-3,8-13H2,1H3,(H,17,20)
• InChIKey: QXJUYMPABROFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-methoxyethyl)-4-({[2-(1-pyrrolidinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.896285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7240148
• LogD (pH = 7.4): -0.093236975
• Log P: 0.2547355
• 摩尔折射率: 93.6913 cm^3
• 极化性: 36.541714 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8