2-(4-methoxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 787640
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H24N2O3/c1-29-21-11-9-17(10-12-21)13-23(27)25-20-14-24(28)26(16-20)15-19-7-4-6-18-5-2-3-8-22(18)19/h2-12,20H,13-16H2,1H3,(H,25,27)
• InChIKey: HGCLKTBPCONWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.500273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.827654
• LogD (pH = 7.4): 2.827654
• Log P: 2.827654
• 摩尔折射率: 111.7113 cm^3
• 极化性: 44.534283 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6