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

• ChemBase编号: 603728
• 分子式: C24H19ClN4O4
• 平均质量: 462.88506
• 单一同位素质量: 462.10948279
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCC1Oc2c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)C1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C24H19ClN4O4/c1-32-24(31)15-5-2-4-14(8-15)16-9-17-10-18(33-21(17)20(25)11-16)12-27-23(30)19-13-28-29-7-3-6-26-22(19)29/h2-9,11,13,18H,10,12H2,1H3,(H,27,30)
• InChIKey: IUEDGRIKLJFLKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.759515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7257376
• LogD (pH = 7.4): 3.7257395
• Log P: 3.7257411
• 摩尔折射率: 133.247 cm^3
• 极化性: 47.558304 Å^3

Provided by Chembridge

• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.54