N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 857465
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-5-2-6-18(15-17)19-7-3-8-20(16-19)24-23(26)22-9-4-12-25(22)21-10-13-27-14-11-21/h2-3,5-8,15-16,21-22H,4,9-14H2,1H3,(H,24,26)
• InChIKey: AXTYKRPNWRHMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.234391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0433551
• LogD (pH = 7.4): 2.8074522
• Log P: 3.8420413
• 摩尔折射率: 110.2892 cm^3
• 极化性: 43.457535 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4