2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}morpholine

• ChemBase编号: 460524
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCNC1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CC2OCCNC2)cnc1c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)10-17-18(15-6-4-3-5-7-15)20-13-21(17)12-16-11-19-8-9-22-16/h3-7,10,13,16,19H,8-9,11-12H2,1-2H3
• InChIKey: PZIFHBDGWGMLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}morpholine
• IUPAC传统名: 2-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}morpholine
• 别名: 2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22855975
• LogD (pH = 7.4): 1.7722952
• Log P: 2.8750901
• 摩尔折射率: 89.6621 cm^3
• 极化性: 35.96555 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.97
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4