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

• ChemBase编号: 394363
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C22H22N4OS/c1-27-21-6-4-20(5-7-21)26-11-10-24-22(26)16-25(15-19-8-12-28-17-19)14-18-3-2-9-23-13-18/h2-13,17H,14-16H2,1H3
• InChIKey: VVMYOIHZRZJAFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8728592
• LogD (pH = 7.4): 3.579047
• Log P: 3.6050181
• 摩尔折射率: 122.5134 cm^3
• 极化性: 43.91917 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: 3.34
• LOG S: -2.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8