5-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]isoquinoline

• ChemBase编号: 728057
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: C1COC(C1)Cn1cnc(c1c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C23H21N3O/c1-2-6-17(7-3-1)22-23(26(16-25-22)15-19-9-5-13-27-19)21-10-4-8-18-14-24-12-11-20(18)21/h1-4,6-8,10-12,14,16,19H,5,9,13,15H2
• InChIKey: ZTWBGUIZEMLILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]isoquinoline
• IUPAC传统名: 5-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]isoquinoline
• 别名: 5-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5913224
• LogD (pH = 7.4): 3.8645732
• Log P: 3.8691473
• 摩尔折射率: 106.2354 cm^3
• 极化性: 44.949974 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.79
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4