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

• ChemBase编号: 336212
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CCC(C)C)cc2)cc1)C
• Canonical SMILES: CC(CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C22H27NO4S/c1-15(2)4-11-22(24)23-14-19-13-18-12-17(7-10-21(18)27-19)16-5-8-20(9-6-16)28(3,25)26/h5-10,12,15,19H,4,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: CEQVFZMIUCWBNM-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}-4-methylpentanamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpentanamide
• 别名: 4-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.574358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.301319
• LogD (pH = 7.4): 3.3013191
• Log P: 3.3013191
• 摩尔折射率: 110.4119 cm^3
• 极化性: 44.975857 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.17
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5