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

• ChemBase编号: 448819
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1nccn1c1ccc(cc1)OC)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-3-12-23(15-17-5-4-10-21-14-17)16-20-22-11-13-24(20)18-6-8-19(25-2)9-7-18/h4-11,13-14H,3,12,15-16H2,1-2H3
• InChIKey: OCSHQZTXFVNALH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5393381
• LogD (pH = 7.4): 2.8407469
• Log P: 2.9794333
• 摩尔折射率: 110.0676 cm^3
• 极化性: 39.3821 Å^3
• 极化表面积: 43.18 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: 3.08
• LOG S: -1.98
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8