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

• ChemBase编号: 455705
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)Cc1cccs1
• InChI: InChI=1S/C17H20N2O4S2/c1-19(11-15-5-3-9-24-15)17(20)13-4-2-6-16(10-13)25(21,22)18-14-7-8-23-12-14/h2-6,9-10,14,18H,7-8,11-12H2,1H3
• InChIKey: FTIJKYPLQULSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6395092
• LogD (pH = 7.4): 1.6382055
• Log P: 1.6395259
• 摩尔折射率: 97.097 cm^3
• 极化性: 37.764084 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5