N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 567139
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-19-10-8-17(9-11-19)20-5-2-3-6-21(20)24-23(26)22-7-4-14-25(22)18-12-15-28-16-13-18/h2-3,5-6,8-11,18,22H,4,7,12-16H2,1H3,(H,24,26)
• InChIKey: QLXDVHJDYOPBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.797639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3094904
• LogD (pH = 7.4): 2.063487
• Log P: 3.1709485
• 摩尔折射率: 111.7112 cm^3
• 极化性: 44.18331 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4