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

• ChemBase编号: 324898
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CNC(=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)CNC(=O)C
• InChI: InChI=1S/C22H24N2O5/c1-13-8-15-10-16(11-24-20(26)12-23-14(2)25)29-21(15)19(9-13)17-6-4-5-7-18(17)22(27)28-3/h4-9,16H,10-12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: SVECWJMXUNDELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(2-acetamidoacetamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC传统名: methyl 2-{2-[(2-acetamidoacetamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}benzoate
• 别名: methyl 2-(2-{[(N-acetylglycyl)amino]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 12.840858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9959334
• LogD (pH = 7.4): 1.995932
• Log P: 1.9959334
• 摩尔折射率: 107.9008 cm^3
• 极化性: 42.715786 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.92
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6