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

• ChemBase编号: 345829
• 分子式: C25H20FN3O4
• 平均质量: 445.4424032
• 单一同位素质量: 445.14378436
• SMILES: c12c(c3ncccn3)ccc(c1CC(O2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ncccn1
• InChI: InChI=1S/C25H20FN3O4/c1-31-16-5-3-15(4-6-16)21-9-10-22(33-21)25(30)29-14-17-13-19-20(26)8-7-18(23(19)32-17)24-27-11-2-12-28-24/h2-12,17H,13-14H2,1H3,(H,29,30)
• InChIKey: WOQTZMXNVURHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-{[4-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.548302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6416113
• LogD (pH = 7.4): 3.641627
• Log P: 3.6416273
• 摩尔折射率: 129.7247 cm^3
• 极化性: 46.70854 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.54
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5