N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 348836
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(CC2Cc3c(O2)cccc3)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C28H34N2O5/c1-19(2)13-14-30-26(32)17-28(27(30)33,21-9-11-22(34-4)12-10-21)16-25(31)29(3)18-23-15-20-7-5-6-8-24(20)35-23/h5-12,19,23H,13-18H2,1-4H3
• InChIKey: ZMHPPVGBNXLXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4246974
• LogD (pH = 7.4): 3.4246974
• Log P: 3.4246974
• 摩尔折射率: 132.648 cm^3
• 极化性: 51.77267 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.57
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7