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

• ChemBase编号: 413256
• 分子式: C22H21NO4S2
• 平均质量: 427.53644
• 单一同位素质量: 427.09120016
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3c(ccs3)C)cc2)cc1)C
• Canonical SMILES: O=C(c1sccc1C)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H21NO4S2/c1-14-9-10-28-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)27-18)15-3-6-19(7-4-15)29(2,25)26/h3-11,18H,12-13H2,1-2H3,(H,23,24)
• InChIKey: WBDHTMDBNVCFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.705104
• LogD (pH = 7.4): 3.705104
• Log P: 3.705104
• 摩尔折射率: 114.636 cm^3
• 极化性: 45.56894 Å^3
• 极化表面积: 72.47 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: 3.23
• LOG S: -6.18
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4