4-{3-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}morpholine

• ChemBase编号: 854225
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c2oc(cc2)C)c(ncn1CCCN1CCOCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n(CCCN2CCOCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-17-8-9-19(26-17)21-20(18-6-3-2-4-7-18)22-16-24(21)11-5-10-23-12-14-25-15-13-23/h2-4,6-9,16H,5,10-15H2,1H3
• InChIKey: LQYDGRYMCWIPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}morpholine
• IUPAC传统名: 4-{3-[5-(5-methylfuran-2-yl)-4-phenylimidazol-1-yl]propyl}morpholine
• 别名: 4-{3-[5-(5-methyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5596438
• LogD (pH = 7.4): 2.3039532
• Log P: 2.7986658
• 摩尔折射率: 103.187 cm^3
• 极化性: 42.032734 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.0
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6