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

• ChemBase编号: 324621
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C(CC)C)cc2)cc1)C
• Canonical SMILES: CCC(C(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C21H25NO4S/c1-4-14(2)21(23)22-13-18-12-17-11-16(7-10-20(17)26-18)15-5-8-19(9-6-15)27(3,24)25/h5-11,14,18H,4,12-13H2,1-3H3,(H,22,23)
• InChIKey: UDEUWEJFXLKLJH-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}-2-methylbutanamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• 别名: 2-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.472598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1127174
• LogD (pH = 7.4): 3.1127176
• Log P: 3.1127176
• 摩尔折射率: 105.8368 cm^3
• 极化性: 43.13286 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.7
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4