methyl 2-[5-methyl-2-({pyrazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

• ChemBase编号: 843372
• 分子式: C25H22N4O4
• 平均质量: 442.46658
• 单一同位素质量: 442.1641052
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C25H22N4O4/c1-15-10-16-12-17(14-27-24(30)21-13-22-26-8-5-9-29(22)28-21)33-23(16)20(11-15)18-6-3-4-7-19(18)25(31)32-2/h3-11,13,17H,12,14H2,1-2H3,(H,27,30)
• InChIKey: YNKYLCLAWCDSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-methyl-2-({pyrazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• IUPAC传统名: methyl 2-[5-methyl-2-({pyrazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• 别名: methyl 2-(5-methyl-2-{[(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 13.887429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.020968
• LogD (pH = 7.4): 4.020968
• Log P: 4.0209684
• 摩尔折射率: 133.1114 cm^3
• 极化性: 47.4269 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.71
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5