3-[(pyridin-2-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 449312
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)NC1CNCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-15-7-9-18-11-15)13-4-3-6-16(10-13)25(23,24)20-12-14-5-1-2-8-19-14/h1-6,8,10,15,18,20H,7,9,11-12H2,(H,21,22)
• InChIKey: ZPQDEMBAWUOSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-2-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[(pyridin-2-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[(pyridin-2-ylmethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.755822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.197873
• LogD (pH = 7.4): -2.6908782
• Log P: -0.7185477
• 摩尔折射率: 94.3122 cm^3
• 极化性: 37.156 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 0.11
• LOG S: -1.93
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5