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

• ChemBase编号: 575119
• 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)N(Cc2nccs2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)Cc1nccs1
• InChI: InChI=1S/C16H19N3O4S2/c1-19(10-15-17-6-8-24-15)16(20)12-3-2-4-14(9-12)25(21,22)18-13-5-7-23-11-13/h2-4,6,8-9,13,18H,5,7,10-11H2,1H3
• InChIKey: OZVFWQUFNRHVSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45839348
• LogD (pH = 7.4): 0.45728067
• Log P: 0.45860377
• 摩尔折射率: 94.7425 cm^3
• 极化性: 36.932186 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 0.39
• LOG S: -2.31
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5