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

• ChemBase编号: 843455
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: C(=O)(CC(c1ccc(cc1)F)c1ccccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C23H26FN3O/c1-26-16-14-25-22(26)9-6-15-27(2)23(28)17-21(18-7-4-3-5-8-18)19-10-12-20(24)13-11-19/h3-5,7-8,10-14,16,21H,6,9,15,17H2,1-2H3
• InChIKey: XCLNOAANEGISNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9544551
• LogD (pH = 7.4): 3.6494656
• Log P: 3.688017
• 摩尔折射率: 109.6877 cm^3
• 极化性: 41.835262 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8