1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 558588
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(Nc1cc(ccc1C)F)c1ccc(CN2CC(C(=O)NC)CC2)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C21H24FN3O2/c1-14-3-8-18(22)11-19(14)24-21(27)16-6-4-15(5-7-16)12-25-10-9-17(13-25)20(26)23-2/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: SGBSEJLDYSIHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(4-{[(5-fluoro-2-methylphenyl)amino]carbonyl}benzyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 极化性: 39.251884 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.467939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3143732
• LogD (pH = 7.4): 1.2990265
• Log P: 2.8638337
• 摩尔折射率: 105.7376 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.64