methyl 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 374962
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1c(onc1C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H26N2O5/c1-14-9-17-11-18(13-26-23(28)12-21-15(2)27-32-16(21)3)31-24(17)22(10-14)19-7-5-6-8-20(19)25(29)30-4/h5-10,18H,11-13H2,1-4H3,(H,26,28)
• InChIKey: LCQQDZXUVZSDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[2-({[(3,5-dimethyl-4-isoxazolyl)acetyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.907846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.630986
• LogD (pH = 7.4): 3.6310327
• Log P: 3.6310334
• 摩尔折射率: 121.0024 cm^3
• 极化性: 46.92285 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.85
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6