N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 569660
• 分子式: C21H21F2NO2
• 平均质量: 357.3937464
• 单一同位素质量: 357.15403536
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)C1CCC1)F
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H21F2NO2/c1-12-7-14(5-6-19(12)23)18-10-16(22)8-15-9-17(26-20(15)18)11-24-21(25)13-3-2-4-13/h5-8,10,13,17H,2-4,9,11H2,1H3,(H,24,25)
• InChIKey: LDZDMJDKEONVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.611265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.607508
• LogD (pH = 7.4): 4.607508
• Log P: 4.6075087
• 摩尔折射率: 95.505 cm^3
• 极化性: 37.50527 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.21
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4