N-[(3,5-difluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 354181
• 分子式: C26H26F2N2O3
• 平均质量: 452.4930464
• 单一同位素质量: 452.19114914
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2cc(cc(c2)F)F)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2cc(F)cc(c2)F)CCC(=O)N1
• InChI: InChI=1S/C26H26F2N2O3/c1-33-23-7-6-18(21-4-2-3-5-22(21)23)15-26(11-9-25(32)30-26)10-8-24(31)29-16-17-12-19(27)14-20(28)13-17/h2-7,12-14H,8-11,15-16H2,1H3,(H,29,31)(H,30,32)
• InChIKey: GKJOXIZKRVKWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(3,5-difluorobenzyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.541663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.679134
• LogD (pH = 7.4): 3.6791337
• Log P: 3.679134
• 摩尔折射率: 121.402 cm^3
• 极化性: 47.511925 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: 3.99
• LOG S: -4.36
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7