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

• ChemBase编号: 516371
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(CC1CCCCO1)C
• InChI: InChI=1S/C18H25N3O2/c1-20(13-17-5-3-4-12-23-17)14-18-19-10-11-21(18)15-6-8-16(22-2)9-7-15/h6-11,17H,3-5,12-14H2,1-2H3
• InChIKey: XEUZEZYZHLVXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0663667
• LogD (pH = 7.4): 2.331296
• Log P: 2.45646
• 摩尔折射率: 101.195 cm^3
• 极化性: 36.154026 Å^3
• 极化表面积: 39.52 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: 2.87
• LOG S: -2.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6