5-[(benzyloxy)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 527643
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(n(c1)CCC1N(CCC1)C)COCc1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCCC1CCn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26-15-8-13-22(26)14-16-27-19-25-24(21-11-6-3-7-12-21)23(27)18-28-17-20-9-4-2-5-10-20/h2-7,9-12,19,22H,8,13-18H2,1H3
• InChIKey: RODBSIRJHGHRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62780994
• LogD (pH = 7.4): 1.7888418
• Log P: 4.175947
• 摩尔折射率: 114.8266 cm^3
• 极化性: 45.751 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8