{[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 556716
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(oc(cc1)CN(CCCc1n(ccn1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C20H25N3O2/c1-22(13-4-5-20-21-12-14-23(20)2)15-18-10-11-19(25-18)16-6-8-17(24-3)9-7-16/h6-12,14H,4-5,13,15H2,1-3H3
• InChIKey: OBHWPOYDVVFCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{[5-(4-methoxyphenyl)-2-furyl]methyl}-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.272087
• LogD (pH = 7.4): 0.95533717
• Log P: 2.812964
• 摩尔折射率: 99.714 cm^3
• 极化性: 39.50285 Å^3
• 极化表面积: 43.43 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.26
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 8