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

• ChemBase编号: 380708
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: S(=O)(=O)(NC1CCSC1)c1cc(C(=O)NCc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CSCC1)NCc1cccnc1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(19-11-13-3-2-7-18-10-13)14-4-1-5-16(9-14)25(22,23)20-15-6-8-24-12-15/h1-5,7,9-10,15,20H,6,8,11-12H2,(H,19,21)
• InChIKey: URANAWGRNMQCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-[(thiolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-[(thiolan-3-yl)sulfamoyl]benzamide
• 别名: N-(pyridin-3-ylmethyl)-3-[(tetrahydro-3-thienylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.870893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.948318
• LogD (pH = 7.4): 1.0185505
• Log P: 1.0208627
• 摩尔折射率: 99.2851 cm^3
• 极化性: 38.692387 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.75
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5