N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 404039
• 分子式: C19H17N3O4S2
• 平均质量: 415.48598
• 单一同位素质量: 415.06604804
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2nsnc2)cc1)C
• Canonical SMILES: O=C(c1nsnc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H17N3O4S2/c1-28(24,25)15-7-5-12(6-8-15)16-4-2-3-13-9-14(26-18(13)16)10-20-19(23)17-11-21-27-22-17/h2-8,11,14H,9-10H2,1H3,(H,20,23)
• InChIKey: YSIAOEGPLYIMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.518481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.047103
• LogD (pH = 7.4): 2.0470738
• Log P: 2.0471032
• 摩尔折射率: 107.1091 cm^3
• 极化性: 42.138046 Å^3
• 极化表面积: 98.25 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.0
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 4