N-[(3-methoxyphenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 342713
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2cc(OC)ccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H28N2O3/c1-31-23-8-4-5-20(16-23)18-27-24(29)11-13-26(14-12-25(30)28-26)17-19-9-10-21-6-2-3-7-22(21)15-19/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,29)(H,28,30)
• InChIKey: JJEOTBASJBGIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.39373
• LogD (pH = 7.4): 3.3937302
• Log P: 3.3937302
• 摩尔折射率: 120.9692 cm^3
• 极化性: 48.224968 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.72
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7