3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase编号: 422830
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(c(cc(cc1OC)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N2O5/c1-33-23-15-20(16-24(34-2)27(23)35-3)18-29-25(31)10-12-28(13-11-26(32)30-28)17-19-8-9-21-6-4-5-7-22(21)14-19/h4-9,14-16H,10-13,17-18H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: LYPOXLHAFZHVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• 别名: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(3,4,5-trimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.962131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0783875
• LogD (pH = 7.4): 3.0783875
• Log P: 3.0783875
• 摩尔折射率: 133.8956 cm^3
• 极化性: 53.236828 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.05
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7