N-(oxolan-3-yl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 559496
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCc1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccncc1)NC1COCC1
• InChI: InChI=1S/C17H19N3O4S/c21-17(20-15-6-9-24-12-15)14-2-1-3-16(10-14)25(22,23)19-11-13-4-7-18-8-5-13/h1-5,7-8,10,15,19H,6,9,11-12H2,(H,20,21)
• InChIKey: LIJZQFKQITUBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(oxolan-3-yl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide
• 别名: 3-{[(pyridin-4-ylmethyl)amino]sulfonyl}-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17588031
• LogD (pH = 7.4): 0.28237662
• Log P: 0.28529605
• 摩尔折射率: 93.1535 cm^3
• 极化性: 36.34743 Å^3
• 极化表面积: 97.39 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: 0.07
• LOG S: -1.91
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5