2-(2H-1,3-benzodioxol-5-yl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 359290
• 分子式: C22H18FN3O4
• 平均质量: 407.3944232
• 单一同位素质量: 407.12813429
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1cc2c(OCO2)cc1)F
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C22H18FN3O4/c23-16-5-14-6-17(30-22(14)18(7-16)15-8-24-11-25-9-15)10-26-21(27)4-13-1-2-19-20(3-13)29-12-28-19/h1-3,5,7-9,11,17H,4,6,10,12H2,(H,26,27)
• InChIKey: WCAWEPGHCXFZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.257026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2610672
• LogD (pH = 7.4): 2.261083
• Log P: 2.2610831
• 摩尔折射率: 105.4003 cm^3
• 极化性: 41.58706 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.61
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5