3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 550982
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2sccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)NCc1cccs1
• InChI: InChI=1S/C17H20N2O4S2/c1-17(11-23-12-17)10-19-25(21,22)15-6-2-4-13(8-15)16(20)18-9-14-5-3-7-24-14/h2-8,19H,9-12H2,1H3,(H,18,20)
• InChIKey: HKRDDXJELYYYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(thiophen-2-ylmethyl)benzamide
• 别名: 3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7370727
• LogD (pH = 7.4): 1.7358216
• Log P: 1.7370888
• 摩尔折射率: 96.7718 cm^3
• 极化性: 37.76432 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6