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

• ChemBase编号: 614998
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nccs2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOC1)NCc1nccs1
• InChI: InChI=1S/C16H19N3O4S2/c20-16(18-10-15-17-5-7-24-15)13-2-1-3-14(8-13)25(21,22)19-9-12-4-6-23-11-12/h1-3,5,7-8,12,19H,4,6,9-11H2,(H,18,20)
• InChIKey: ZRRBSXLFDFCZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3522643
• LogD (pH = 7.4): 0.3512095
• Log P: 0.35247627
• 摩尔折射率: 94.8294 cm^3
• 极化性: 36.932415 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: 1.04
• LOG S: -2.87
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6