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

• ChemBase编号: 388502
• 分子式: C23H21F2NO4
• 平均质量: 413.4139464
• 单一同位素质量: 413.1438646
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)c1oc(cc1)COC)F
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C23H21F2NO4/c1-13-7-14(3-5-20(13)25)19-10-16(24)8-15-9-18(30-22(15)19)11-26-23(27)21-6-4-17(29-21)12-28-2/h3-8,10,18H,9,11-12H2,1-2H3,(H,26,27)
• InChIKey: IJIQAYLARVKMCD-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0933423
• LogD (pH = 7.4): 4.0933423
• Log P: 4.0933423
• 摩尔折射率: 108.0108 cm^3
• 极化性: 41.530796 Å^3
• 极化表面积: 60.7 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: 4.68
• LOG S: -7.21
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5