N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 348070
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C24H28N4O/c1-19-7-5-6-10-22(19)17-27-13-11-20(16-27)15-26-23(29)18-28-14-12-25-24(28)21-8-3-2-4-9-21/h2-10,12,14,20H,11,13,15-18H2,1H3,(H,26,29)
• InChIKey: DJUUFFPHOHMBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-3-pyrrolidinyl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.673703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5790995
• LogD (pH = 7.4): 1.3701599
• Log P: 3.3202283
• 摩尔折射率: 127.0377 cm^3
• 极化性: 45.536446 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7