N-cyclopropyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 765513
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(c1ccc(cc1)F)c1ccccc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C23H24FN3O/c1-26-14-13-25-22(26)16-27(20-11-12-20)23(28)15-21(17-5-3-2-4-6-17)18-7-9-19(24)10-8-18/h2-10,13-14,20-21H,11-12,15-16H2,1H3
• InChIKey: CYWKJMPVAXFIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: N-cyclopropyl-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
• 别名: N-cyclopropyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 极化性: 41.105686 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0793297
• LogD (pH = 7.4): 3.6102471
• Log P: 3.6279075
• 摩尔折射率: 107.4445 cm^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.38