methyl 2-(5-methyl-2-{[(5-methylpyrazin-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 636918
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1ncc(nc1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C24H23N3O4/c1-14-8-16-10-17(12-27-23(28)21-13-25-15(2)11-26-21)31-22(16)20(9-14)18-6-4-5-7-19(18)24(29)30-3/h4-9,11,13,17H,10,12H2,1-3H3,(H,27,28)
• InChIKey: WBJAMMRKNWEGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0372653
• LogD (pH = 7.4): 3.0372665
• Log P: 3.0372667
• 摩尔折射率: 115.6735 cm^3
• 极化性: 45.337814 Å^3
• 极化表面积: 90.41 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: 1
• Log P: 4.63
• LOG S: -6.29
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5