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

• ChemBase编号: 678799
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C24H26FN3O/c1-18-26-13-14-28(18)17-24(11-12-24)16-27-23(29)15-21(19-7-3-2-4-8-19)20-9-5-6-10-22(20)25/h2-10,13-14,21H,11-12,15-17H2,1H3,(H,27,29)
• InChIKey: DNWIAISUAKLCEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6213684
• LogD (pH = 7.4): 3.3903637
• Log P: 3.6337218
• 摩尔折射率: 111.7492 cm^3
• 极化性: 42.951683 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.99
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8