methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

• ChemBase编号: 764733
• 分子式: C24H21N5O4
• 平均质量: 443.45464
• 单一同位素质量: 443.15935418
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C24H21N5O4/c1-14-10-15-12-16(13-26-22(30)21-27-24-25-8-5-9-29(24)28-21)33-20(15)19(11-14)17-6-3-4-7-18(17)23(31)32-2/h3-11,16H,12-13H2,1-2H3,(H,26,30)
• InChIKey: IJTYIJYAVWLRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• IUPAC传统名: methyl 2-[5-methyl-2-({[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate
• 别名: methyl 2-(5-methyl-2-{[([1,2,4]triazolo[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: 12.757634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0051503
• LogD (pH = 7.4): 4.0051484
• Log P: 4.0051503
• 摩尔折射率: 132.9756 cm^3
• 极化性: 46.5704 Å^3
• 极化表面积: 107.71 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: 8
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.02
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5