N-(oxan-4-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 720029
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCC2CCOCC2)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NCC1CCOCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c29-24(27-19-21-12-16-31-17-13-21)10-14-26(15-11-25(30)28-26)18-20-6-8-23(9-7-20)22-4-2-1-3-5-22/h1-9,21H,10-19H2,(H,27,29)(H,28,30)
• InChIKey: DYXYUSQRGWZBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.521634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9064634
• LogD (pH = 7.4): 2.9064636
• Log P: 2.9064636
• 摩尔折射率: 121.8729 cm^3
• 极化性: 48.721394 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: 2.79
• LOG S: -3.62
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8