methyl 2-(5-methyl-2-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 548573
• 分子式: C21H20N4O5
• 平均质量: 408.4073
• 单一同位素质量: 408.14336976
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O5/c1-11-7-12-9-13(10-22-19(26)18-23-21(28)25-24-18)30-17(12)16(8-11)14-5-3-4-6-15(14)20(27)29-2/h3-8,13H,9-10H2,1-2H3,(H,22,26)(H2,23,24,25,28)
• InChIKey: CTFIQWAALKPUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-2-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 7.5549936
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7207758
• LogD (pH = 7.4): 2.516157
• Log P: 2.724298
• 摩尔折射率: 107.4141 cm^3
• 极化性: 42.034283 Å^3
• 极化表面积: 118.12 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: 6
• 质子供体: 3
• Log P: 2.52
• LOG S: -5.91
• 极化表面积: 126.17 Å^2
• 可自由旋转的化学键: 5