3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 421926
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)NCc1cccs1
• InChI: InChI=1S/C17H20N2O4S2/c20-17(18-11-15-6-3-9-24-15)13-4-1-7-16(10-13)25(21,22)19-14-5-2-8-23-12-14/h1,3-4,6-7,9-10,14,19H,2,5,8,11-12H2,(H,18,20)
• InChIKey: SNVIEVDELOXYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
• 别名: 3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.866244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9331958
• LogD (pH = 7.4): 1.9318999
• Log P: 1.9332125
• 摩尔折射率: 96.8449 cm^3
• 极化性: 37.764282 Å^3
• 极化表面积: 84.5 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: 1.99
• LOG S: -3.67
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5