3-[(oxolan-3-yl)sulfamoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 541428
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1nccs1
• InChI: InChI=1S/C16H19N3O4S2/c20-16(18-6-4-15-17-7-9-24-15)12-2-1-3-14(10-12)25(21,22)19-13-5-8-23-11-13/h1-3,7,9-10,13,19H,4-6,8,11H2,(H,18,20)
• InChIKey: UDAWMZUSPWYCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-[(tetrahydrofuran-3-ylamino)sulfonyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4715395
• LogD (pH = 7.4): 0.47062358
• Log P: 0.47194046
• 摩尔折射率: 94.5452 cm^3
• 极化性: 36.93227 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.82
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6