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

• ChemBase编号: 433995
• 分子式: C22H25NO5S
• 平均质量: 415.5026
• 单一同位素质量: 415.14534391
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C(=O)C(CC)C)cc2)cc1)C
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C22H25NO5S/c1-4-14(2)21(24)22(25)23-13-18-12-17-11-16(7-10-20(17)28-18)15-5-8-19(9-6-15)29(3,26)27/h5-11,14,18H,4,12-13H2,1-3H3,(H,23,25)
• InChIKey: GBFTYYBQUVQCRQ-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-methyl-2-oxopentanamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-oxopentanamide
• 别名: 3-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.4142685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4019372
• LogD (pH = 7.4): 3.4019337
• Log P: 3.4019372
• 摩尔折射率: 111.1828 cm^3
• 极化性: 45.046585 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.19
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 5