N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 700667
• 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)NCc2nc(sc2)C)ccc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C16H19N3O4S2/c1-11-18-14(10-24-11)8-17-16(20)12-3-2-4-15(7-12)25(21,22)19-13-5-6-23-9-13/h2-4,7,10,13,19H,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: DYVMYEIDURWSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36528736
• LogD (pH = 7.4): 0.3649718
• Log P: 0.3662979
• 摩尔折射率: 94.4373 cm^3
• 极化性: 36.852547 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: 0.76
• LOG S: -2.63
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5