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

• ChemBase编号: 476528
• 分子式: C24H19ClN4O4
• 平均质量: 462.88506
• 单一同位素质量: 462.10948279
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)C1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C24H19ClN4O4/c1-32-24(31)15-5-2-4-14(8-15)16-9-17-10-18(33-22(17)19(25)11-16)13-27-23(30)20-12-21-26-6-3-7-29(21)28-20/h2-9,11-12,18H,10,13H2,1H3,(H,27,30)
• InChIKey: GMHBKUZMWFQLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[7-chloro-2-({pyrazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate
• IUPAC传统名: methyl 3-[7-chloro-2-({pyrazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate
• 别名: methyl 3-(7-chloro-2-{[(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-5-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): 4.111591
• LogD (pH = 7.4): 4.1115913
• Log P: 4.1115913
• 摩尔折射率: 132.875 cm^3
• 极化性: 47.55829 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: 4.94
• LOG S: -7.71
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5