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

• ChemBase编号: 853173
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCN(C(=O)C)CC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30N2O5/c1-16-12-19-14-20(15-27-25(30)18-8-10-28(11-9-18)17(2)29)33-24(19)23(13-16)21-6-4-5-7-22(21)26(31)32-3/h4-7,12-13,18,20H,8-11,14-15H2,1-3H3,(H,27,30)
• InChIKey: FHLHJRMIWFILSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 125.0948 cm^3
• 极化性: 49.351456 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.332837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8147366
• LogD (pH = 7.4): 2.8147368
• Log P: 2.8147368

Provided by Chembridge

• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.41